REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3n2y_1_B DATA FIRST_RESID 2 DATA SEQUENCE DEFEMIKRNT SEIISEEELR EVLKKDEKSA LIGFEPSGKI HLGHYLQIKK DATA SEQUENCE MIDLQNAGFD IIIILADLHA YLNQKGELDE IRKIGDYNKK VFEAMGLKAK DATA SEQUENCE YVYGSEFMLD KDYTLNVYRL ALKTTLKRAR RSMELIARED ENPKVAEVIY DATA SEQUENCE PIMQVNGIHY VGGDVAVGGM EQRKIHMLAR ELLPKKVVCI HNPVLTGLDG DATA SEQUENCE EGKMSSSKGN FIAVDDSPEE IRAKIKKAYC PAGVVEGNPI MEIAKYFLEY DATA SEQUENCE PLTIKRPEKF GGDLTVNSYE ELESLFKNKE LHPMDLKNAV AEELIKILEP DATA SEQUENCE IRKRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.351 176.300 0.085 0.000 2.045 2 D CA 0.000 54.042 54.000 0.071 0.000 0.868 2 D CB 0.000 40.852 40.800 0.087 0.000 0.688 3 E N 1.834 122.090 120.200 0.095 0.000 2.058 3 E HA -0.133 4.229 4.350 0.019 0.000 0.194 3 E C 1.385 178.048 176.600 0.105 0.000 0.997 3 E CA 0.934 57.390 56.400 0.094 0.000 0.801 3 E CB -0.018 29.747 29.700 0.108 0.000 0.746 3 E HN 0.539 nan 8.360 nan 0.000 0.450 4 F N 2.155 122.115 119.950 0.016 0.000 2.069 4 F HA -0.244 4.293 4.527 0.017 0.000 0.298 4 F C 2.258 178.053 175.800 -0.010 0.000 1.113 4 F CA 1.558 59.561 58.000 0.005 0.000 1.214 4 F CB 0.121 39.124 39.000 0.005 0.000 0.978 4 F HN -0.092 nan 8.300 nan 0.000 0.474 5 E N 0.106 120.421 120.200 0.192 0.000 2.150 5 E HA -0.238 4.123 4.350 0.019 0.000 0.193 5 E C 2.252 178.834 176.600 -0.030 0.000 0.985 5 E CA 1.282 57.733 56.400 0.085 0.000 0.814 5 E CB -0.646 29.132 29.700 0.130 0.000 0.752 5 E HN 0.584 nan 8.360 nan 0.000 0.466 6 M N 0.345 119.932 119.600 -0.022 0.000 2.086 6 M HA -0.166 4.326 4.480 0.019 0.000 0.261 6 M C 2.050 178.284 176.300 -0.110 0.000 1.067 6 M CA 1.549 56.820 55.300 -0.047 0.000 1.116 6 M CB -0.074 32.514 32.600 -0.020 0.000 1.348 6 M HN 0.004 nan 8.290 nan 0.000 0.407 7 I N 0.122 120.594 120.570 -0.164 0.000 2.252 7 I HA -0.268 3.914 4.170 0.019 0.000 0.245 7 I C 2.505 178.453 176.117 -0.283 0.000 1.102 7 I CA 1.290 62.445 61.300 -0.241 0.000 1.385 7 I CB -0.568 37.256 38.000 -0.294 0.000 1.064 7 I HN 0.357 nan 8.210 nan 0.000 0.414 8 K N 1.611 121.797 120.400 -0.357 0.000 2.147 8 K HA -0.146 4.186 4.320 0.019 0.000 0.205 8 K C 1.274 177.776 176.600 -0.164 0.000 1.049 8 K CA 0.554 56.654 56.287 -0.312 0.000 0.936 8 K CB -0.008 32.279 32.500 -0.355 0.000 0.722 8 K HN 0.079 nan 8.250 nan 0.000 0.446 9 R N 1.424 121.850 120.500 -0.125 0.000 2.502 9 R HA -0.098 4.253 4.340 0.019 0.000 0.292 9 R C -0.461 175.797 176.300 -0.070 0.000 0.998 9 R CA 0.619 56.674 56.100 -0.075 0.000 1.056 9 R CB 0.071 30.336 30.300 -0.059 0.000 0.939 9 R HN 0.361 nan 8.270 nan 0.000 0.411 10 N N 0.982 119.667 118.700 -0.025 0.000 2.741 10 N HA -0.169 4.583 4.740 0.019 0.000 0.250 10 N C -0.864 174.635 175.510 -0.020 0.000 1.115 10 N CA 1.740 54.820 53.050 0.051 0.000 0.724 10 N CB -1.360 37.194 38.487 0.112 0.000 1.090 10 N HN 0.814 nan 8.380 nan 0.000 0.558 11 T N -4.589 109.933 114.554 -0.053 0.000 2.929 11 T HA 0.584 4.945 4.350 0.019 0.000 0.284 11 T C 1.329 176.012 174.700 -0.028 0.000 1.014 11 T CA -0.322 61.733 62.100 -0.075 0.000 1.051 11 T CB 2.048 70.847 68.868 -0.114 0.000 1.028 11 T HN -0.046 nan 8.240 nan 0.000 0.485 12 S N 1.156 116.846 115.700 -0.017 0.000 2.377 12 S HA 0.068 4.550 4.470 0.019 0.000 0.223 12 S C 0.691 175.308 174.600 0.027 0.000 1.030 12 S CA 0.788 58.998 58.200 0.016 0.000 0.970 12 S CB -0.385 62.828 63.200 0.022 0.000 0.830 12 S HN 0.939 nan 8.310 nan 0.000 0.473 13 E N -0.633 119.585 120.200 0.029 0.000 2.407 13 E HA 0.523 4.885 4.350 0.019 0.000 0.279 13 E C -1.820 174.751 176.600 -0.048 0.000 1.012 13 E CA -0.797 55.617 56.400 0.024 0.000 0.800 13 E CB 0.927 30.679 29.700 0.087 0.000 1.276 13 E HN 0.104 nan 8.360 nan 0.000 0.452 14 I N 1.987 122.523 120.570 -0.057 0.000 2.466 14 I HA 0.360 4.542 4.170 0.019 0.000 0.289 14 I C -0.759 175.324 176.117 -0.057 0.000 1.026 14 I CA -1.134 60.100 61.300 -0.110 0.000 1.078 14 I CB 1.747 39.673 38.000 -0.123 0.000 1.249 14 I HN 0.464 nan 8.210 nan 0.000 0.429 15 I N 5.520 126.033 120.570 -0.095 0.000 2.428 15 I HA 0.288 4.470 4.170 0.019 0.000 0.279 15 I C 0.267 176.356 176.117 -0.046 0.000 1.040 15 I CA -0.123 61.155 61.300 -0.037 0.000 1.171 15 I CB 0.823 38.825 38.000 0.002 0.000 1.312 15 I HN 0.583 nan 8.210 nan 0.000 0.470 16 S N 3.656 119.349 115.700 -0.011 0.000 2.648 16 S HA 0.493 4.974 4.470 0.019 0.000 0.305 16 S C 0.765 175.398 174.600 0.055 0.000 1.094 16 S CA -0.646 57.566 58.200 0.019 0.000 0.983 16 S CB 2.571 65.788 63.200 0.028 0.000 1.101 16 S HN 0.524 nan 8.310 nan 0.000 0.514 17 E N 0.347 120.607 120.200 0.099 0.000 2.110 17 E HA -0.186 4.175 4.350 0.019 0.000 0.193 17 E C 1.491 178.218 176.600 0.212 0.000 0.988 17 E CA 1.407 57.946 56.400 0.232 0.000 0.804 17 E CB -0.105 29.769 29.700 0.290 0.000 0.745 17 E HN 0.761 nan 8.360 nan 0.000 0.458 18 E N 1.089 121.346 120.200 0.095 0.000 2.072 18 E HA -0.171 4.191 4.350 0.019 0.000 0.191 18 E C 1.655 178.290 176.600 0.057 0.000 0.985 18 E CA 1.194 57.623 56.400 0.047 0.000 0.801 18 E CB 0.065 29.776 29.700 0.019 0.000 0.750 18 E HN 0.245 nan 8.360 nan 0.000 0.452 19 E N 0.054 120.288 120.200 0.056 0.000 2.110 19 E HA -0.159 4.203 4.350 0.019 0.000 0.193 19 E C 2.155 178.798 176.600 0.071 0.000 0.988 19 E CA 0.670 57.097 56.400 0.046 0.000 0.804 19 E CB -0.152 29.564 29.700 0.026 0.000 0.745 19 E HN 0.282 nan 8.360 nan 0.000 0.458 20 L N 0.962 122.252 121.223 0.112 0.000 2.046 20 L HA -0.199 4.153 4.340 0.019 0.000 0.208 20 L C 2.426 179.422 176.870 0.209 0.000 1.077 20 L CA 1.280 56.212 54.840 0.153 0.000 0.747 20 L CB -0.123 42.029 42.059 0.155 0.000 0.896 20 L HN 0.131 nan 8.230 nan 0.000 0.432 21 R N -0.177 120.451 120.500 0.213 0.000 2.083 21 R HA -0.215 4.137 4.340 0.019 0.000 0.237 21 R C 1.994 178.338 176.300 0.074 0.000 1.137 21 R CA 1.719 57.897 56.100 0.130 0.000 0.951 21 R CB -0.419 29.883 30.300 0.003 0.000 0.851 21 R HN 0.519 nan 8.270 nan 0.000 0.434 22 E N 0.346 120.576 120.200 0.051 0.000 2.153 22 E HA -0.136 4.226 4.350 0.019 0.000 0.194 22 E C 1.945 178.556 176.600 0.018 0.000 0.988 22 E CA 1.236 57.650 56.400 0.023 0.000 0.811 22 E CB 0.067 29.775 29.700 0.014 0.000 0.746 22 E HN 0.139 nan 8.360 nan 0.000 0.466 23 V N 1.226 121.166 119.914 0.043 0.000 2.871 23 V HA -0.159 3.973 4.120 0.019 0.000 0.256 23 V C 2.085 178.172 176.094 -0.011 0.000 1.082 23 V CA 0.973 63.285 62.300 0.021 0.000 1.105 23 V CB -0.290 31.585 31.823 0.086 0.000 0.713 23 V HN 0.250 nan 8.190 nan 0.000 0.473 24 L N -0.384 120.872 121.223 0.055 0.000 2.217 24 L HA -0.070 4.282 4.340 0.019 0.000 0.211 24 L C 2.278 179.139 176.870 -0.014 0.000 1.107 24 L CA 1.212 56.078 54.840 0.044 0.000 0.783 24 L CB -0.495 41.645 42.059 0.134 0.000 0.919 24 L HN 0.262 nan 8.230 nan 0.000 0.442 25 K N 0.312 120.704 120.400 -0.013 0.000 2.515 25 K HA -0.025 4.306 4.320 0.019 0.000 0.196 25 K C 0.176 176.744 176.600 -0.053 0.000 1.038 25 K CA 0.558 56.828 56.287 -0.028 0.000 0.967 25 K CB -0.023 32.465 32.500 -0.020 0.000 0.780 25 K HN 0.281 nan 8.250 nan 0.000 0.483 26 K N 1.012 121.362 120.400 -0.084 0.000 2.130 26 K HA 0.078 4.409 4.320 0.019 0.000 0.268 26 K C -0.133 176.382 176.600 -0.142 0.000 0.983 26 K CA -0.484 55.737 56.287 -0.109 0.000 0.893 26 K CB 1.462 33.886 32.500 -0.126 0.000 1.066 26 K HN -0.138 nan 8.250 nan 0.000 0.450 27 D N 1.704 122.034 120.400 -0.117 0.000 2.085 27 D HA -0.080 4.572 4.640 0.019 0.000 0.199 27 D C -0.079 176.130 176.300 -0.152 0.000 0.981 27 D CA 1.350 55.281 54.000 -0.116 0.000 0.834 27 D CB 0.285 41.037 40.800 -0.080 0.000 0.992 27 D HN 0.488 nan 8.370 nan 0.000 0.457 28 E N 1.263 121.379 120.200 -0.140 0.000 2.194 28 E HA 0.268 4.629 4.350 0.019 0.000 0.284 28 E C -0.094 176.381 176.600 -0.207 0.000 1.035 28 E CA -0.168 56.140 56.400 -0.153 0.000 0.836 28 E CB 0.980 30.615 29.700 -0.108 0.000 1.070 28 E HN 0.186 nan 8.360 nan 0.000 0.401 29 K N 0.245 120.473 120.400 -0.288 0.000 2.543 29 K HA 0.423 4.755 4.320 0.019 0.000 0.255 29 K C -1.103 175.332 176.600 -0.274 0.000 0.934 29 K CA -0.887 55.170 56.287 -0.385 0.000 0.810 29 K CB 1.577 33.615 32.500 -0.771 0.000 1.315 29 K HN 0.380 nan 8.250 nan 0.000 0.433 30 S N 0.884 116.552 115.700 -0.054 0.000 2.568 30 S HA 0.878 5.360 4.470 0.019 0.000 0.302 30 S C -0.633 174.127 174.600 0.267 0.000 1.082 30 S CA -0.873 57.383 58.200 0.094 0.000 1.009 30 S CB 1.867 65.065 63.200 -0.004 0.000 1.069 30 S HN 0.885 nan 8.310 nan 0.000 0.500 31 A N 1.481 124.428 122.820 0.212 0.000 2.386 31 A HA 0.816 5.148 4.320 0.019 0.000 0.311 31 A C -0.751 176.801 177.584 -0.053 0.000 1.068 31 A CA -0.979 51.080 52.037 0.036 0.000 0.743 31 A CB 0.990 19.897 19.000 -0.155 0.000 1.258 31 A HN 1.464 nan 8.150 nan 0.000 0.429 32 L N 0.588 121.755 121.223 -0.094 0.000 2.323 32 L HA 1.014 5.365 4.340 0.019 0.000 0.265 32 L C -0.689 176.096 176.870 -0.142 0.000 1.012 32 L CA -0.748 54.029 54.840 -0.104 0.000 0.820 32 L CB 1.780 43.797 42.059 -0.070 0.000 1.334 32 L HN 0.775 nan 8.230 nan 0.000 0.427 33 I N -0.116 120.353 120.570 -0.167 0.000 2.918 33 I HA 0.865 5.046 4.170 0.019 0.000 0.301 33 I C -0.782 175.160 176.117 -0.292 0.000 1.312 33 I CA -0.332 60.812 61.300 -0.260 0.000 1.007 33 I CB 2.324 40.117 38.000 -0.346 0.000 1.281 33 I HN 0.931 nan 8.210 nan 0.000 0.440 34 G N 4.461 113.017 108.800 -0.406 0.000 2.524 34 G HA2 0.729 4.701 3.960 0.019 0.000 0.310 34 G HA3 0.729 4.701 3.960 0.019 0.000 0.310 34 G C -1.994 172.594 174.900 -0.521 0.000 1.279 34 G CA -0.429 44.480 45.100 -0.318 0.000 0.974 34 G HN 0.386 nan 8.290 nan 0.000 0.484 35 F N 0.153 120.130 119.950 0.046 0.000 2.539 35 F HA 0.329 4.867 4.527 0.018 0.000 0.318 35 F C 0.436 176.317 175.800 0.135 0.000 1.135 35 F CA -0.769 57.306 58.000 0.126 0.000 0.915 35 F CB 2.588 41.743 39.000 0.258 0.000 1.176 35 F HN 0.346 nan 8.300 nan 0.000 0.440 36 E N 4.573 124.973 120.200 0.333 0.000 2.328 36 E HA 0.115 4.477 4.350 0.019 0.000 0.265 36 E C -2.252 174.517 176.600 0.281 0.000 1.057 36 E CA -1.698 54.873 56.400 0.286 0.000 0.916 36 E CB 0.283 30.148 29.700 0.275 0.000 0.993 36 E HN 0.181 nan 8.360 nan 0.000 0.446 37 P HA -0.116 nan 4.420 nan 0.000 0.260 37 P C -0.787 176.576 177.300 0.106 0.000 1.172 37 P CA 0.587 63.771 63.100 0.141 0.000 0.760 37 P CB 0.575 32.359 31.700 0.140 0.000 0.773 38 S N 2.234 117.943 115.700 0.015 0.000 2.472 38 S HA 0.497 4.978 4.470 0.019 0.000 0.303 38 S C 1.748 176.342 174.600 -0.010 0.000 1.099 38 S CA -0.188 58.004 58.200 -0.014 0.000 1.077 38 S CB 0.824 63.955 63.200 -0.115 0.000 1.031 38 S HN 0.525 nan 8.310 nan 0.000 0.487 39 G N 3.543 112.366 108.800 0.038 0.000 2.469 39 G HA2 -0.060 3.911 3.960 0.019 0.000 0.220 39 G HA3 -0.060 3.911 3.960 0.019 0.000 0.220 39 G C 0.171 175.137 174.900 0.109 0.000 1.136 39 G CA 0.944 46.082 45.100 0.063 0.000 0.759 39 G HN 0.586 nan 8.290 nan 0.000 0.562 40 K N -0.188 120.241 120.400 0.048 0.000 2.507 40 K HA 0.384 4.715 4.320 0.019 0.000 0.251 40 K C -0.950 175.508 176.600 -0.236 0.000 0.943 40 K CA -0.816 55.500 56.287 0.048 0.000 0.794 40 K CB 2.129 34.749 32.500 0.200 0.000 1.188 40 K HN -0.153 nan 8.250 nan 0.000 0.428 41 I N 5.395 125.753 120.570 -0.354 0.000 2.436 41 I HA 0.057 4.238 4.170 0.019 0.000 0.289 41 I C 0.621 176.555 176.117 -0.305 0.000 1.083 41 I CA 0.061 60.964 61.300 -0.663 0.000 1.372 41 I CB -0.394 37.184 38.000 -0.703 0.000 1.408 41 I HN 0.740 nan 8.210 nan 0.000 0.516 42 H N 5.280 124.309 119.070 -0.068 0.000 2.760 42 H HA 0.492 5.060 4.556 0.019 0.000 0.301 42 H C 0.750 176.209 175.328 0.218 0.000 1.498 42 H CA -0.890 55.208 56.048 0.082 0.000 1.525 42 H CB 0.438 30.166 29.762 -0.056 0.000 1.771 42 H HN 0.346 nan 8.280 nan 0.000 0.827 43 L N -0.419 121.084 121.223 0.466 0.000 2.131 43 L HA -0.042 4.310 4.340 0.019 0.000 0.210 43 L C 2.564 179.771 176.870 0.562 0.000 1.092 43 L CA 1.390 56.457 54.840 0.379 0.000 0.759 43 L CB -0.782 41.348 42.059 0.118 0.000 0.903 43 L HN 0.968 nan 8.230 nan 0.000 0.435 44 G N -0.693 108.466 108.800 0.599 0.000 2.446 44 G HA2 -0.297 3.674 3.960 0.019 0.000 0.217 44 G HA3 -0.297 3.674 3.960 0.019 0.000 0.217 44 G C 1.141 176.151 174.900 0.184 0.000 1.168 44 G CA 1.005 46.315 45.100 0.350 0.000 0.771 44 G HN 0.413 nan 8.290 nan 0.000 0.551 45 H N -1.549 117.591 119.070 0.118 0.000 2.319 45 H HA -0.087 4.480 4.556 0.019 0.000 0.299 45 H C 2.144 177.591 175.328 0.198 0.000 1.092 45 H CA 1.708 57.788 56.048 0.052 0.000 1.302 45 H CB -0.494 29.156 29.762 -0.188 0.000 1.373 45 H HN 0.468 nan 8.280 nan 0.000 0.497 46 Y N 0.513 120.967 120.300 0.257 0.000 2.128 46 Y HA -0.289 4.273 4.550 0.019 0.000 0.284 46 Y C 2.408 178.479 175.900 0.285 0.000 1.154 46 Y CA 0.691 58.950 58.100 0.265 0.000 1.149 46 Y CB -0.139 38.486 38.460 0.275 0.000 0.976 46 Y HN 0.207 nan 8.280 nan 0.000 0.505 47 L N 0.837 122.216 121.223 0.260 0.000 2.081 47 L HA -0.304 4.047 4.340 0.019 0.000 0.212 47 L C 2.155 178.962 176.870 -0.105 0.000 1.080 47 L CA 1.942 56.729 54.840 -0.088 0.000 0.754 47 L CB -0.643 41.332 42.059 -0.139 0.000 0.893 47 L HN 0.345 nan 8.230 nan 0.000 0.433 48 Q N -0.940 118.875 119.800 0.026 0.000 2.096 48 Q HA -0.095 4.257 4.340 0.019 0.000 0.197 48 Q C 2.207 178.221 176.000 0.023 0.000 0.964 48 Q CA 1.156 56.977 55.803 0.031 0.000 0.838 48 Q CB -0.077 28.753 28.738 0.154 0.000 0.906 48 Q HN 0.475 nan 8.270 nan 0.000 0.444 49 I N 1.631 122.245 120.570 0.073 0.000 2.264 49 I HA -0.251 3.930 4.170 0.019 0.000 0.248 49 I C 2.056 178.167 176.117 -0.010 0.000 1.111 49 I CA 1.466 62.785 61.300 0.032 0.000 1.382 49 I CB -0.830 37.240 38.000 0.117 0.000 1.060 49 I HN 0.179 nan 8.210 nan 0.000 0.418 50 K N 0.578 120.929 120.400 -0.082 0.000 2.063 50 K HA -0.235 4.097 4.320 0.019 0.000 0.208 50 K C 2.128 178.651 176.600 -0.127 0.000 1.048 50 K CA 1.378 57.575 56.287 -0.150 0.000 0.928 50 K CB -0.110 32.207 32.500 -0.305 0.000 0.713 50 K HN -0.014 nan 8.250 nan 0.000 0.442 51 K N 0.562 120.879 120.400 -0.139 0.000 2.148 51 K HA -0.026 4.305 4.320 0.019 0.000 0.204 51 K C 1.848 178.353 176.600 -0.159 0.000 1.050 51 K CA 1.255 57.449 56.287 -0.155 0.000 0.942 51 K CB 0.031 32.431 32.500 -0.167 0.000 0.724 51 K HN -0.015 nan 8.250 nan 0.000 0.446 52 M N 0.089 119.612 119.600 -0.129 0.000 2.132 52 M HA -0.026 4.465 4.480 0.019 0.000 0.263 52 M C 2.115 178.358 176.300 -0.095 0.000 1.065 52 M CA 1.352 56.574 55.300 -0.130 0.000 1.122 52 M CB -0.768 31.766 32.600 -0.110 0.000 1.365 52 M HN 0.084 nan 8.290 nan 0.000 0.411 53 I N 0.300 120.834 120.570 -0.059 0.000 2.226 53 I HA -0.298 3.884 4.170 0.019 0.000 0.245 53 I C 2.025 178.119 176.117 -0.039 0.000 1.100 53 I CA 1.116 62.400 61.300 -0.027 0.000 1.374 53 I CB -0.573 37.429 38.000 0.003 0.000 1.057 53 I HN 0.235 nan 8.210 nan 0.000 0.413 54 D N 0.870 121.227 120.400 -0.071 0.000 2.133 54 D HA -0.172 4.479 4.640 0.019 0.000 0.195 54 D C 2.323 178.570 176.300 -0.089 0.000 0.997 54 D CA 1.435 55.387 54.000 -0.079 0.000 0.840 54 D CB -0.239 40.492 40.800 -0.114 0.000 0.947 54 D HN 0.308 nan 8.370 nan 0.000 0.452 55 L N 0.472 121.600 121.223 -0.158 0.000 2.093 55 L HA -0.153 4.198 4.340 0.019 0.000 0.208 55 L C 2.666 179.550 176.870 0.023 0.000 1.085 55 L CA 0.902 55.596 54.840 -0.244 0.000 0.755 55 L CB -0.328 41.420 42.059 -0.518 0.000 0.904 55 L HN 0.023 nan 8.230 nan 0.000 0.435 56 Q N 0.274 120.086 119.800 0.020 0.000 2.050 56 Q HA -0.223 4.128 4.340 0.019 0.000 0.202 56 Q C 1.739 177.789 176.000 0.082 0.000 0.980 56 Q CA 1.694 57.542 55.803 0.076 0.000 0.840 56 Q CB 0.032 28.788 28.738 0.031 0.000 0.898 56 Q HN 0.500 nan 8.270 nan 0.000 0.424 57 N N 0.156 118.887 118.700 0.051 0.000 2.520 57 N HA -0.091 4.660 4.740 0.019 0.000 0.185 57 N C 0.935 176.486 175.510 0.068 0.000 1.068 57 N CA 1.017 54.096 53.050 0.047 0.000 0.911 57 N CB -0.053 38.451 38.487 0.028 0.000 0.961 57 N HN 0.300 nan 8.380 nan 0.000 0.446 58 A N -0.375 122.515 122.820 0.116 0.000 2.275 58 A HA 0.467 4.798 4.320 0.019 0.000 0.212 58 A C 1.482 179.167 177.584 0.169 0.000 1.201 58 A CA 0.626 52.763 52.037 0.167 0.000 0.843 58 A CB -0.068 19.071 19.000 0.232 0.000 0.873 58 A HN 0.274 nan 8.150 nan 0.000 0.492 59 G N -1.932 106.945 108.800 0.129 0.000 2.179 59 G HA2 -0.203 3.769 3.960 0.019 0.000 0.220 59 G HA3 -0.203 3.769 3.960 0.019 0.000 0.220 59 G C -0.093 174.783 174.900 -0.039 0.000 0.990 59 G CA -0.185 44.925 45.100 0.016 0.000 0.646 59 G HN 0.259 nan 8.290 nan 0.000 0.517 60 F N 2.476 122.402 119.950 -0.039 0.000 2.456 60 F HA 0.360 4.899 4.527 0.019 0.000 0.358 60 F C 0.878 176.646 175.800 -0.053 0.000 1.095 60 F CA -0.513 57.456 58.000 -0.051 0.000 1.216 60 F CB 0.691 39.653 39.000 -0.063 0.000 1.125 60 F HN -0.026 nan 8.300 nan 0.000 0.549 61 D N 4.276 124.719 120.400 0.073 0.000 2.351 61 D HA 0.160 4.812 4.640 0.019 0.000 0.251 61 D C -0.019 176.310 176.300 0.047 0.000 1.137 61 D CA 0.204 54.224 54.000 0.033 0.000 0.879 61 D CB 1.286 42.077 40.800 -0.015 0.000 1.181 61 D HN 0.090 nan 8.370 nan 0.000 0.448 62 I N 3.266 123.833 120.570 -0.004 0.000 2.392 62 I HA 0.381 4.563 4.170 0.019 0.000 0.295 62 I C 0.446 176.496 176.117 -0.111 0.000 0.985 62 I CA -0.628 60.639 61.300 -0.055 0.000 1.221 62 I CB 1.264 39.212 38.000 -0.085 0.000 1.366 62 I HN 0.170 nan 8.210 nan 0.000 0.467 63 I N 6.116 126.613 120.570 -0.123 0.000 2.436 63 I HA 0.391 4.573 4.170 0.019 0.000 0.289 63 I C -0.544 175.469 176.117 -0.173 0.000 1.010 63 I CA -0.431 60.785 61.300 -0.139 0.000 1.098 63 I CB 2.188 40.139 38.000 -0.081 0.000 1.266 63 I HN 0.198 nan 8.210 nan 0.000 0.434 64 I N 7.166 127.595 120.570 -0.235 0.000 2.355 64 I HA 0.352 4.533 4.170 0.019 0.000 0.288 64 I C -0.254 175.847 176.117 -0.026 0.000 0.999 64 I CA -0.519 60.670 61.300 -0.186 0.000 1.163 64 I CB 1.400 39.172 38.000 -0.379 0.000 1.316 64 I HN 0.392 nan 8.210 nan 0.000 0.454 65 I N 7.008 127.589 120.570 0.018 0.000 2.301 65 I HA 0.172 4.354 4.170 0.019 0.000 0.292 65 I C 0.277 176.458 176.117 0.106 0.000 1.046 65 I CA -0.037 61.312 61.300 0.081 0.000 1.282 65 I CB 0.456 38.510 38.000 0.091 0.000 1.409 65 I HN 0.275 nan 8.210 nan 0.000 0.484 66 L N 6.950 128.221 121.223 0.080 0.000 2.385 66 L HA 0.348 4.699 4.340 0.019 0.000 0.285 66 L C 0.882 177.802 176.870 0.083 0.000 1.125 66 L CA -0.262 54.612 54.840 0.055 0.000 0.890 66 L CB 0.216 42.116 42.059 -0.265 0.000 1.251 66 L HN 0.719 nan 8.230 nan 0.000 0.445 67 A N 2.165 125.065 122.820 0.134 0.000 3.037 67 A HA 0.119 4.450 4.320 0.019 0.000 0.272 67 A C 1.197 178.896 177.584 0.191 0.000 1.723 67 A CA -0.599 51.517 52.037 0.131 0.000 1.413 67 A CB -0.485 18.537 19.000 0.037 0.000 1.112 67 A HN 0.792 nan 8.150 nan 0.000 0.606 68 D N 1.340 121.853 120.400 0.187 0.000 2.097 68 D HA -0.252 4.400 4.640 0.019 0.000 0.195 68 D C 1.598 177.993 176.300 0.158 0.000 0.989 68 D CA 1.058 55.170 54.000 0.187 0.000 0.827 68 D CB -0.489 40.429 40.800 0.197 0.000 0.966 68 D HN 0.487 nan 8.370 nan 0.000 0.456 69 L N -0.301 120.972 121.223 0.084 0.000 2.012 69 L HA -0.221 4.131 4.340 0.019 0.000 0.210 69 L C 2.724 179.633 176.870 0.065 0.000 1.073 69 L CA 1.615 56.475 54.840 0.033 0.000 0.748 69 L CB -0.444 41.539 42.059 -0.126 0.000 0.891 69 L HN 0.099 nan 8.230 nan 0.000 0.431 70 H N -0.937 118.128 119.070 -0.007 0.000 2.352 70 H HA -0.150 4.418 4.556 0.019 0.000 0.299 70 H C 2.188 177.671 175.328 0.259 0.000 1.097 70 H CA 1.521 57.539 56.048 -0.050 0.000 1.311 70 H CB -0.213 29.344 29.762 -0.342 0.000 1.377 70 H HN 0.405 nan 8.280 nan 0.000 0.504 71 A N 0.173 123.196 122.820 0.338 0.000 1.877 71 A HA -0.248 4.083 4.320 0.019 0.000 0.216 71 A C 2.158 179.886 177.584 0.240 0.000 1.186 71 A CA 1.650 53.857 52.037 0.283 0.000 0.620 71 A CB -1.217 17.925 19.000 0.237 0.000 0.822 71 A HN 0.587 nan 8.150 nan 0.000 0.443 72 Y N 0.467 120.832 120.300 0.109 0.000 2.069 72 Y HA -0.264 4.298 4.550 0.019 0.000 0.278 72 Y C 2.027 177.974 175.900 0.077 0.000 1.175 72 Y CA 2.178 60.320 58.100 0.069 0.000 1.134 72 Y CB -0.271 38.208 38.460 0.032 0.000 0.965 72 Y HN 0.233 nan 8.280 nan 0.000 0.498 73 L N 0.073 121.359 121.223 0.106 0.000 2.265 73 L HA -0.222 4.129 4.340 0.019 0.000 0.215 73 L C 1.582 178.492 176.870 0.066 0.000 1.117 73 L CA 1.469 56.338 54.840 0.047 0.000 0.782 73 L CB -0.449 41.693 42.059 0.140 0.000 0.914 73 L HN 0.333 nan 8.230 nan 0.000 0.441 74 N N 0.166 118.947 118.700 0.135 0.000 2.295 74 N HA 0.013 4.765 4.740 0.019 0.000 0.221 74 N C -0.382 175.135 175.510 0.013 0.000 1.129 74 N CA -0.098 52.992 53.050 0.067 0.000 0.836 74 N CB 0.250 38.807 38.487 0.116 0.000 1.040 74 N HN 0.234 nan 8.380 nan 0.000 0.494 75 Q N -0.182 119.593 119.800 -0.042 0.000 2.478 75 Q HA -0.150 4.201 4.340 0.019 0.000 0.286 75 Q C -0.494 175.503 176.000 -0.005 0.000 1.299 75 Q CA 0.479 56.245 55.803 -0.062 0.000 0.826 75 Q CB -0.819 27.887 28.738 -0.052 0.000 1.199 75 Q HN 0.273 nan 8.270 nan 0.000 0.451 76 K N 0.143 120.564 120.400 0.036 0.000 2.577 76 K HA 0.319 4.651 4.320 0.019 0.000 0.210 76 K C 0.978 177.629 176.600 0.086 0.000 1.048 76 K CA 0.874 57.205 56.287 0.074 0.000 1.188 76 K CB 0.712 33.280 32.500 0.114 0.000 0.910 76 K HN 0.546 nan 8.250 nan 0.000 0.483 77 G N 1.461 110.299 108.800 0.064 0.000 2.568 77 G HA2 -0.218 3.753 3.960 0.019 0.000 0.222 77 G HA3 -0.218 3.753 3.960 0.019 0.000 0.222 77 G C -0.857 174.155 174.900 0.187 0.000 1.321 77 G CA -0.727 44.426 45.100 0.090 0.000 0.893 77 G HN 0.181 nan 8.290 nan 0.000 0.569 78 E N 0.003 120.304 120.200 0.168 0.000 2.373 78 E HA 0.366 4.728 4.350 0.019 0.000 0.263 78 E C 1.815 178.503 176.600 0.147 0.000 1.073 78 E CA -0.472 56.044 56.400 0.194 0.000 0.894 78 E CB 1.017 30.777 29.700 0.100 0.000 1.008 78 E HN 0.467 nan 8.360 nan 0.000 0.420 79 L N 1.503 122.755 121.223 0.047 0.000 2.079 79 L HA -0.258 4.094 4.340 0.019 0.000 0.210 79 L C 1.954 178.811 176.870 -0.021 0.000 1.081 79 L CA 1.672 56.486 54.840 -0.042 0.000 0.752 79 L CB -0.258 41.664 42.059 -0.229 0.000 0.896 79 L HN 0.562 nan 8.230 nan 0.000 0.433 80 D N -0.044 120.339 120.400 -0.028 0.000 2.117 80 D HA -0.266 4.385 4.640 0.019 0.000 0.198 80 D C 1.720 178.018 176.300 -0.003 0.000 0.982 80 D CA 1.650 55.630 54.000 -0.034 0.000 0.828 80 D CB -0.459 40.317 40.800 -0.039 0.000 0.967 80 D HN 0.619 nan 8.370 nan 0.000 0.464 81 E N 0.700 120.912 120.200 0.021 0.000 2.208 81 E HA -0.082 4.279 4.350 0.019 0.000 0.193 81 E C 2.430 179.066 176.600 0.060 0.000 0.988 81 E CA 0.503 56.923 56.400 0.034 0.000 0.828 81 E CB -0.498 29.223 29.700 0.035 0.000 0.763 81 E HN 0.312 nan 8.360 nan 0.000 0.478 82 I N 0.840 121.458 120.570 0.081 0.000 2.353 82 I HA -0.156 4.025 4.170 0.019 0.000 0.248 82 I C 2.546 178.754 176.117 0.151 0.000 1.119 82 I CA 0.910 62.281 61.300 0.119 0.000 1.417 82 I CB -0.141 37.946 38.000 0.146 0.000 1.078 82 I HN 0.034 nan 8.210 nan 0.000 0.421 83 R N 0.774 121.346 120.500 0.121 0.000 2.148 83 R HA -0.115 4.236 4.340 0.019 0.000 0.227 83 R C 2.211 178.622 176.300 0.185 0.000 1.103 83 R CA 1.051 57.251 56.100 0.167 0.000 0.983 83 R CB -0.084 30.153 30.300 -0.104 0.000 0.874 83 R HN 0.324 nan 8.270 nan 0.000 0.451 84 K N 0.539 120.997 120.400 0.096 0.000 1.984 84 K HA -0.073 4.258 4.320 0.019 0.000 0.209 84 K C 2.016 178.685 176.600 0.115 0.000 1.046 84 K CA 1.351 57.687 56.287 0.082 0.000 0.934 84 K CB -0.170 32.349 32.500 0.033 0.000 0.717 84 K HN 0.086 nan 8.250 nan 0.000 0.438 85 I N 1.061 121.695 120.570 0.106 0.000 2.248 85 I HA -0.265 3.917 4.170 0.019 0.000 0.248 85 I C 2.465 178.653 176.117 0.119 0.000 1.107 85 I CA 1.465 62.839 61.300 0.123 0.000 1.373 85 I CB -0.781 37.278 38.000 0.098 0.000 1.055 85 I HN 0.363 nan 8.210 nan 0.000 0.418 86 G N 0.335 109.221 108.800 0.142 0.000 2.421 86 G HA2 -0.327 3.644 3.960 0.019 0.000 0.216 86 G HA3 -0.327 3.644 3.960 0.019 0.000 0.216 86 G C 1.276 176.192 174.900 0.026 0.000 1.171 86 G CA 1.226 46.384 45.100 0.096 0.000 0.775 86 G HN 0.343 nan 8.290 nan 0.000 0.543 87 D N -0.843 119.652 120.400 0.159 0.000 2.104 87 D HA -0.188 4.463 4.640 0.019 0.000 0.194 87 D C 2.040 178.334 176.300 -0.010 0.000 0.994 87 D CA 0.914 54.976 54.000 0.104 0.000 0.830 87 D CB -0.304 40.590 40.800 0.156 0.000 0.959 87 D HN 0.301 nan 8.370 nan 0.000 0.452 88 Y N 1.349 121.587 120.300 -0.104 0.000 2.207 88 Y HA -0.147 4.414 4.550 0.019 0.000 0.287 88 Y C 1.785 177.503 175.900 -0.303 0.000 1.156 88 Y CA 1.886 59.885 58.100 -0.168 0.000 1.182 88 Y CB -0.616 37.763 38.460 -0.135 0.000 0.979 88 Y HN 0.074 nan 8.280 nan 0.000 0.521 89 N N -0.067 118.328 118.700 -0.508 0.000 2.188 89 N HA -0.192 4.559 4.740 0.019 0.000 0.184 89 N C 1.926 176.777 175.510 -1.098 0.000 1.018 89 N CA 1.008 53.503 53.050 -0.926 0.000 0.858 89 N CB -0.207 37.882 38.487 -0.663 0.000 0.989 89 N HN 0.341 nan 8.380 nan 0.000 0.426 90 K N 1.950 122.021 120.400 -0.549 0.000 2.057 90 K HA -0.144 4.188 4.320 0.019 0.000 0.207 90 K C 1.661 177.978 176.600 -0.471 0.000 1.049 90 K CA 1.296 57.316 56.287 -0.444 0.000 0.931 90 K CB 0.126 32.377 32.500 -0.416 0.000 0.714 90 K HN 0.079 nan 8.250 nan 0.000 0.440 91 K N 0.138 120.291 120.400 -0.412 0.000 2.097 91 K HA -0.098 4.234 4.320 0.019 0.000 0.206 91 K C 1.994 178.380 176.600 -0.357 0.000 1.049 91 K CA 1.387 57.487 56.287 -0.313 0.000 0.933 91 K CB 0.001 32.376 32.500 -0.208 0.000 0.717 91 K HN 0.000 nan 8.250 nan 0.000 0.442 92 V N 0.962 120.522 119.914 -0.590 0.000 2.427 92 V HA -0.204 3.927 4.120 0.019 0.000 0.248 92 V C 1.948 177.855 176.094 -0.311 0.000 1.051 92 V CA 1.640 63.608 62.300 -0.552 0.000 1.048 92 V CB -0.606 30.721 31.823 -0.826 0.000 0.666 92 V HN 0.221 nan 8.190 nan 0.000 0.456 93 F N 0.503 120.318 119.950 -0.225 0.000 2.102 93 F HA -0.177 4.361 4.527 0.019 0.000 0.298 93 F C 2.602 178.392 175.800 -0.016 0.000 1.105 93 F CA 1.551 59.508 58.000 -0.072 0.000 1.239 93 F CB -0.353 38.692 39.000 0.075 0.000 0.991 93 F HN 0.138 nan 8.300 nan 0.000 0.474 94 E N 0.561 120.816 120.200 0.093 0.000 2.097 94 E HA -0.264 4.098 4.350 0.019 0.000 0.196 94 E C 2.347 178.968 176.600 0.035 0.000 1.000 94 E CA 1.044 57.471 56.400 0.046 0.000 0.804 94 E CB -0.325 29.329 29.700 -0.078 0.000 0.740 94 E HN 0.408 nan 8.360 nan 0.000 0.454 95 A N 0.896 123.703 122.820 -0.021 0.000 1.978 95 A HA -0.188 4.143 4.320 0.019 0.000 0.220 95 A C 2.068 179.655 177.584 0.005 0.000 1.170 95 A CA 1.379 53.399 52.037 -0.030 0.000 0.636 95 A CB -0.475 18.474 19.000 -0.085 0.000 0.810 95 A HN 0.178 nan 8.150 nan 0.000 0.448 96 M N -1.345 118.282 119.600 0.047 0.000 2.549 96 M HA 0.088 4.579 4.480 0.019 0.000 0.260 96 M C 1.278 177.670 176.300 0.154 0.000 1.076 96 M CA 0.982 56.352 55.300 0.116 0.000 1.090 96 M CB -0.027 32.710 32.600 0.229 0.000 1.418 96 M HN 0.662 nan 8.290 nan 0.000 0.486 97 G N 1.829 110.700 108.800 0.118 0.000 2.164 97 G HA2 -0.187 3.784 3.960 0.019 0.000 0.212 97 G HA3 -0.187 3.784 3.960 0.019 0.000 0.212 97 G C -0.620 174.348 174.900 0.112 0.000 1.031 97 G CA -0.376 44.786 45.100 0.105 0.000 0.730 97 G HN 0.375 nan 8.290 nan 0.000 0.501 98 L N 0.397 121.704 121.223 0.141 0.000 2.313 98 L HA 0.817 5.168 4.340 0.019 0.000 0.283 98 L C -0.029 176.944 176.870 0.170 0.000 1.013 98 L CA -1.148 53.771 54.840 0.132 0.000 0.816 98 L CB 1.313 43.444 42.059 0.119 0.000 1.236 98 L HN 0.019 nan 8.230 nan 0.000 0.419 99 K N 4.717 125.189 120.400 0.120 0.000 2.240 99 K HA 0.839 5.170 4.320 0.019 0.000 0.271 99 K C -1.305 175.335 176.600 0.067 0.000 1.018 99 K CA -0.085 56.283 56.287 0.134 0.000 0.874 99 K CB 1.330 33.885 32.500 0.092 0.000 1.098 99 K HN 0.870 nan 8.250 nan 0.000 0.458 100 A N 3.862 126.714 122.820 0.052 0.000 2.557 100 A HA 0.463 4.794 4.320 0.019 0.000 0.292 100 A C -1.432 176.070 177.584 -0.137 0.000 1.139 100 A CA -0.849 51.102 52.037 -0.145 0.000 0.665 100 A CB 0.913 19.689 19.000 -0.373 0.000 1.285 100 A HN 0.610 nan 8.150 nan 0.000 0.433 101 K N 0.860 121.161 120.400 -0.165 0.000 2.285 101 K HA 0.389 4.720 4.320 0.019 0.000 0.286 101 K C -1.732 174.770 176.600 -0.163 0.000 1.072 101 K CA 0.374 56.620 56.287 -0.068 0.000 0.913 101 K CB 0.381 32.861 32.500 -0.033 0.000 1.067 101 K HN 0.504 nan 8.250 nan 0.000 0.479 102 Y N 1.757 122.084 120.300 0.044 0.000 2.367 102 Y HA 0.242 4.803 4.550 0.019 0.000 0.342 102 Y C 0.030 175.953 175.900 0.038 0.000 0.979 102 Y CA -0.790 57.330 58.100 0.033 0.000 1.161 102 Y CB 1.130 39.607 38.460 0.028 0.000 1.155 102 Y HN 0.164 nan 8.280 nan 0.000 0.503 103 V N 4.635 124.637 119.914 0.146 0.000 2.483 103 V HA 0.261 4.392 4.120 0.019 0.000 0.297 103 V C -0.742 175.434 176.094 0.137 0.000 1.027 103 V CA -1.508 60.904 62.300 0.187 0.000 0.855 103 V CB 0.903 32.871 31.823 0.242 0.000 0.995 103 V HN 0.531 nan 8.190 nan 0.000 0.424 104 Y N 2.517 122.910 120.300 0.155 0.000 2.511 104 Y HA 0.283 4.845 4.550 0.020 0.000 0.332 104 Y C 1.688 177.588 175.900 -0.001 0.000 1.177 104 Y CA 1.173 59.323 58.100 0.084 0.000 1.422 104 Y CB 1.044 39.529 38.460 0.042 0.000 1.271 104 Y HN 0.777 nan 8.280 nan 0.000 0.550 105 G N 0.651 109.488 108.800 0.061 0.000 2.440 105 G HA2 -0.288 3.683 3.960 0.019 0.000 0.218 105 G HA3 -0.288 3.683 3.960 0.019 0.000 0.218 105 G C 1.516 176.096 174.900 -0.534 0.000 1.154 105 G CA 1.042 45.991 45.100 -0.253 0.000 0.767 105 G HN 0.656 nan 8.290 nan 0.000 0.552 106 S N 0.095 115.646 115.700 -0.249 0.000 2.660 106 S HA 0.111 4.592 4.470 0.019 0.000 0.228 106 S C 1.594 176.039 174.600 -0.259 0.000 0.966 106 S CA 0.936 58.964 58.200 -0.287 0.000 0.940 106 S CB 0.055 63.148 63.200 -0.178 0.000 0.773 106 S HN 0.589 nan 8.310 nan 0.000 0.535 107 E N 0.464 120.542 120.200 -0.203 0.000 2.216 107 E HA 0.032 4.393 4.350 0.019 0.000 0.192 107 E C 1.004 177.578 176.600 -0.043 0.000 0.988 107 E CA 1.134 57.511 56.400 -0.038 0.000 0.834 107 E CB -0.036 29.757 29.700 0.155 0.000 0.772 107 E HN 0.957 nan 8.360 nan 0.000 0.479 108 F N -3.540 116.242 119.950 -0.280 0.000 2.856 108 F HA 0.402 4.940 4.527 0.019 0.000 0.338 108 F C 1.329 176.633 175.800 -0.826 0.000 1.100 108 F CA -0.318 57.384 58.000 -0.497 0.000 1.150 108 F CB -0.005 38.595 39.000 -0.667 0.000 1.101 108 F HN -0.210 nan 8.300 nan 0.000 0.548 109 M N 0.920 119.808 119.600 -1.188 0.000 2.494 109 M HA 0.312 4.803 4.480 0.019 0.000 0.232 109 M C 0.422 176.320 176.300 -0.669 0.000 1.137 109 M CA 0.693 55.156 55.300 -1.396 0.000 1.012 109 M CB 0.217 32.168 32.600 -1.082 0.000 1.567 109 M HN 0.349 nan 8.290 nan 0.000 0.486 110 L N -1.466 119.510 121.223 -0.411 0.000 3.086 110 L HA 0.230 4.582 4.340 0.019 0.000 0.274 110 L C -0.354 176.459 176.870 -0.095 0.000 1.184 110 L CA -0.384 54.343 54.840 -0.188 0.000 1.002 110 L CB 0.407 42.366 42.059 -0.166 0.000 1.383 110 L HN -0.013 nan 8.230 nan 0.000 0.582 111 D N 1.311 121.659 120.400 -0.087 0.000 2.414 111 D HA 0.025 4.677 4.640 0.019 0.000 0.242 111 D C 0.999 177.328 176.300 0.049 0.000 1.129 111 D CA 0.113 54.113 54.000 0.001 0.000 0.885 111 D CB 1.284 42.102 40.800 0.030 0.000 1.198 111 D HN -0.005 nan 8.370 nan 0.000 0.437 112 K N 1.292 121.716 120.400 0.040 0.000 2.090 112 K HA -0.237 4.094 4.320 0.019 0.000 0.218 112 K C 1.011 177.640 176.600 0.048 0.000 1.055 112 K CA 1.761 58.072 56.287 0.041 0.000 0.941 112 K CB 0.038 32.565 32.500 0.045 0.000 0.722 112 K HN 0.503 nan 8.250 nan 0.000 0.458 113 D N -0.901 119.549 120.400 0.083 0.000 2.162 113 D HA -0.123 4.528 4.640 0.019 0.000 0.203 113 D C 1.862 178.216 176.300 0.091 0.000 0.967 113 D CA 0.763 54.815 54.000 0.087 0.000 0.840 113 D CB -0.244 40.626 40.800 0.117 0.000 0.972 113 D HN 0.247 nan 8.370 nan 0.000 0.482 114 Y N 2.308 122.616 120.300 0.013 0.000 2.097 114 Y HA -0.265 4.296 4.550 0.019 0.000 0.282 114 Y C 2.488 178.324 175.900 -0.107 0.000 1.152 114 Y CA 2.026 60.122 58.100 -0.006 0.000 1.136 114 Y CB -0.414 38.020 38.460 -0.044 0.000 0.975 114 Y HN -0.137 nan 8.280 nan 0.000 0.498 115 T N 1.046 115.629 114.554 0.048 0.000 2.720 115 T HA -0.236 4.126 4.350 0.019 0.000 0.268 115 T C 1.751 176.153 174.700 -0.497 0.000 1.037 115 T CA 1.533 63.479 62.100 -0.256 0.000 1.144 115 T CB -0.668 68.072 68.868 -0.213 0.000 0.864 115 T HN 0.267 nan 8.240 nan 0.000 0.444 116 L N 1.463 122.557 121.223 -0.215 0.000 2.083 116 L HA -0.003 4.348 4.340 0.019 0.000 0.209 116 L C 1.959 178.763 176.870 -0.109 0.000 1.083 116 L CA 1.720 56.497 54.840 -0.104 0.000 0.752 116 L CB -0.803 41.256 42.059 0.001 0.000 0.899 116 L HN 0.169 nan 8.230 nan 0.000 0.433 117 N N -1.770 116.838 118.700 -0.153 0.000 2.270 117 N HA -0.119 4.632 4.740 0.019 0.000 0.181 117 N C 1.749 177.140 175.510 -0.198 0.000 1.016 117 N CA 0.993 53.944 53.050 -0.164 0.000 0.870 117 N CB 0.109 38.483 38.487 -0.187 0.000 0.979 117 N HN 0.186 nan 8.380 nan 0.000 0.431 118 V N 0.152 119.892 119.914 -0.290 0.000 2.287 118 V HA -0.290 3.841 4.120 0.019 0.000 0.248 118 V C 1.419 177.503 176.094 -0.017 0.000 1.053 118 V CA 1.644 63.818 62.300 -0.211 0.000 1.027 118 V CB -0.826 30.834 31.823 -0.273 0.000 0.646 118 V HN 0.442 nan 8.190 nan 0.000 0.447 119 Y N -0.242 120.040 120.300 -0.029 0.000 2.242 119 Y HA -0.217 4.345 4.550 0.019 0.000 0.291 119 Y C 2.831 178.718 175.900 -0.022 0.000 1.137 119 Y CA 1.235 59.326 58.100 -0.015 0.000 1.181 119 Y CB -0.225 38.233 38.460 -0.004 0.000 0.989 119 Y HN 0.104 nan 8.280 nan 0.000 0.527 120 R N 0.950 121.513 120.500 0.105 0.000 2.091 120 R HA -0.194 4.157 4.340 0.019 0.000 0.238 120 R C 1.952 178.261 176.300 0.016 0.000 1.136 120 R CA 1.549 57.672 56.100 0.037 0.000 0.959 120 R CB -0.394 29.899 30.300 -0.011 0.000 0.856 120 R HN 0.347 nan 8.270 nan 0.000 0.437 121 L N -0.204 121.018 121.223 -0.002 0.000 2.217 121 L HA -0.004 4.348 4.340 0.019 0.000 0.211 121 L C 2.575 179.463 176.870 0.030 0.000 1.107 121 L CA 0.892 55.729 54.840 -0.004 0.000 0.783 121 L CB -0.366 41.676 42.059 -0.028 0.000 0.919 121 L HN 0.275 nan 8.230 nan 0.000 0.442 122 A N -0.133 122.726 122.820 0.065 0.000 1.972 122 A HA -0.156 4.176 4.320 0.019 0.000 0.219 122 A C 2.115 179.726 177.584 0.045 0.000 1.169 122 A CA 1.294 53.376 52.037 0.074 0.000 0.635 122 A CB -0.438 18.639 19.000 0.128 0.000 0.810 122 A HN 0.263 nan 8.150 nan 0.000 0.446 123 L N -0.626 120.621 121.223 0.039 0.000 2.201 123 L HA -0.050 4.301 4.340 0.019 0.000 0.212 123 L C 2.103 178.982 176.870 0.015 0.000 1.105 123 L CA 1.792 56.645 54.840 0.021 0.000 0.775 123 L CB -0.378 41.693 42.059 0.020 0.000 0.913 123 L HN 0.328 nan 8.230 nan 0.000 0.440 124 K N -1.923 118.486 120.400 0.015 0.000 2.361 124 K HA 0.141 4.472 4.320 0.019 0.000 0.194 124 K C 0.044 176.653 176.600 0.014 0.000 1.032 124 K CA 0.162 56.456 56.287 0.010 0.000 1.048 124 K CB 0.376 32.878 32.500 0.003 0.000 0.842 124 K HN 0.152 nan 8.250 nan 0.000 0.526 125 T N 1.801 116.368 114.554 0.021 0.000 2.758 125 T HA 0.119 4.480 4.350 0.019 0.000 0.285 125 T C -0.064 174.649 174.700 0.022 0.000 0.981 125 T CA -0.706 61.408 62.100 0.024 0.000 0.965 125 T CB 1.522 70.410 68.868 0.034 0.000 0.927 125 T HN 0.181 nan 8.240 nan 0.000 0.448 126 T N 1.762 116.326 114.554 0.018 0.000 2.918 126 T HA 0.307 4.669 4.350 0.019 0.000 0.302 126 T C 1.641 176.351 174.700 0.016 0.000 1.045 126 T CA -0.787 61.322 62.100 0.014 0.000 1.114 126 T CB 0.411 69.286 68.868 0.011 0.000 0.965 126 T HN 0.448 nan 8.240 nan 0.000 0.540 127 L N 1.273 122.504 121.223 0.013 0.000 2.081 127 L HA -0.109 4.243 4.340 0.019 0.000 0.212 127 L C 3.032 179.909 176.870 0.010 0.000 1.080 127 L CA 1.648 56.496 54.840 0.013 0.000 0.754 127 L CB -0.479 41.585 42.059 0.008 0.000 0.893 127 L HN 0.827 nan 8.230 nan 0.000 0.433 128 K N -0.094 120.311 120.400 0.007 0.000 2.057 128 K HA -0.230 4.101 4.320 0.019 0.000 0.206 128 K C 2.304 178.907 176.600 0.006 0.000 1.050 128 K CA 1.243 57.533 56.287 0.005 0.000 0.935 128 K CB 0.048 32.549 32.500 0.003 0.000 0.715 128 K HN 0.000 nan 8.250 nan 0.000 0.439 129 R N 0.602 121.108 120.500 0.010 0.000 2.083 129 R HA -0.100 4.251 4.340 0.019 0.000 0.237 129 R C 1.923 178.232 176.300 0.016 0.000 1.137 129 R CA 1.823 57.931 56.100 0.013 0.000 0.951 129 R CB -0.539 29.771 30.300 0.017 0.000 0.851 129 R HN 0.257 nan 8.270 nan 0.000 0.434 130 A N 0.319 123.153 122.820 0.023 0.000 1.930 130 A HA -0.087 4.245 4.320 0.019 0.000 0.217 130 A C 2.101 179.697 177.584 0.020 0.000 1.175 130 A CA 1.275 53.331 52.037 0.032 0.000 0.627 130 A CB -0.384 18.642 19.000 0.043 0.000 0.815 130 A HN 0.299 nan 8.150 nan 0.000 0.443 131 R N -0.773 119.732 120.500 0.008 0.000 2.115 131 R HA -0.017 4.335 4.340 0.019 0.000 0.226 131 R C 2.325 178.616 176.300 -0.014 0.000 1.100 131 R CA 1.174 57.272 56.100 -0.005 0.000 0.980 131 R CB -0.220 30.076 30.300 -0.005 0.000 0.875 131 R HN 0.486 nan 8.270 nan 0.000 0.445 132 R N 0.315 120.810 120.500 -0.009 0.000 2.090 132 R HA -0.063 4.289 4.340 0.019 0.000 0.228 132 R C 2.410 178.696 176.300 -0.023 0.000 1.110 132 R CA 1.654 57.745 56.100 -0.015 0.000 0.973 132 R CB -0.167 30.128 30.300 -0.009 0.000 0.869 132 R HN 0.202 nan 8.270 nan 0.000 0.440 133 S N -0.202 115.489 115.700 -0.014 0.000 2.474 133 S HA -0.047 4.434 4.470 0.019 0.000 0.235 133 S C 1.642 176.218 174.600 -0.040 0.000 0.997 133 S CA 0.845 59.033 58.200 -0.020 0.000 0.949 133 S CB 0.148 63.354 63.200 0.010 0.000 0.766 133 S HN 0.123 nan 8.310 nan 0.000 0.517 134 M N 0.758 120.329 119.600 -0.048 0.000 2.333 134 M HA 0.329 4.820 4.480 0.019 0.000 0.257 134 M C 1.429 177.674 176.300 -0.091 0.000 1.078 134 M CA 0.105 55.350 55.300 -0.091 0.000 1.005 134 M CB -0.500 32.042 32.600 -0.097 0.000 1.444 134 M HN 0.409 nan 8.290 nan 0.000 0.496 135 E N 0.928 121.088 120.200 -0.066 0.000 2.130 135 E HA -0.162 4.200 4.350 0.019 0.000 0.196 135 E C 1.193 177.755 176.600 -0.062 0.000 0.998 135 E CA 1.154 57.520 56.400 -0.057 0.000 0.806 135 E CB 0.022 29.696 29.700 -0.044 0.000 0.738 135 E HN 0.443 nan 8.360 nan 0.000 0.459 136 L N -0.016 121.164 121.223 -0.071 0.000 2.769 136 L HA 0.217 4.568 4.340 0.019 0.000 0.240 136 L C 1.414 178.238 176.870 -0.076 0.000 1.163 136 L CA -0.125 54.675 54.840 -0.066 0.000 0.962 136 L CB 0.411 42.431 42.059 -0.066 0.000 1.258 136 L HN 0.103 nan 8.230 nan 0.000 0.513 137 I N -0.853 119.652 120.570 -0.108 0.000 4.033 137 I HA 0.206 4.388 4.170 0.019 0.000 0.296 137 I C 1.391 177.401 176.117 -0.178 0.000 1.210 137 I CA -0.056 61.157 61.300 -0.144 0.000 1.341 137 I CB 0.324 38.199 38.000 -0.208 0.000 1.369 137 I HN 0.055 nan 8.210 nan 0.000 0.453 138 A N 2.224 124.930 122.820 -0.191 0.000 2.498 138 A HA 0.152 4.483 4.320 0.019 0.000 0.239 138 A C 0.556 178.081 177.584 -0.099 0.000 1.068 138 A CA 0.073 52.004 52.037 -0.177 0.000 0.766 138 A CB 0.025 18.939 19.000 -0.144 0.000 1.003 138 A HN 0.349 nan 8.150 nan 0.000 0.497 139 R N 1.597 122.051 120.500 -0.078 0.000 2.679 139 R HA 0.033 4.385 4.340 0.019 0.000 0.268 139 R C -0.252 176.027 176.300 -0.036 0.000 1.044 139 R CA 0.051 56.127 56.100 -0.039 0.000 1.105 139 R CB 0.313 30.598 30.300 -0.025 0.000 0.989 139 R HN 0.796 nan 8.270 nan 0.000 0.447 140 E N 2.384 122.570 120.200 -0.022 0.000 2.351 140 E HA -0.061 4.300 4.350 0.019 0.000 0.266 140 E C -0.926 175.663 176.600 -0.019 0.000 1.031 140 E CA 0.637 57.025 56.400 -0.020 0.000 0.911 140 E CB 0.661 30.354 29.700 -0.012 0.000 0.986 140 E HN 0.379 nan 8.360 nan 0.000 0.446 141 D N 2.485 122.872 120.400 -0.021 0.000 2.936 141 D HA 0.008 4.660 4.640 0.019 0.000 0.238 141 D C 0.546 176.835 176.300 -0.017 0.000 1.248 141 D CA -0.275 53.714 54.000 -0.019 0.000 0.903 141 D CB 1.157 41.943 40.800 -0.024 0.000 1.544 141 D HN 0.530 nan 8.370 nan 0.000 0.543 142 E N 1.633 121.825 120.200 -0.014 0.000 2.338 142 E HA -0.090 4.271 4.350 0.019 0.000 0.197 142 E C -0.155 176.437 176.600 -0.012 0.000 1.007 142 E CA 0.613 57.005 56.400 -0.012 0.000 0.849 142 E CB 0.096 29.790 29.700 -0.009 0.000 0.774 142 E HN 0.108 nan 8.360 nan 0.000 0.506 143 N N 1.938 120.630 118.700 -0.014 0.000 2.841 143 N HA 0.248 4.999 4.740 0.019 0.000 0.257 143 N C -2.767 172.733 175.510 -0.016 0.000 1.396 143 N CA -1.681 51.361 53.050 -0.013 0.000 0.823 143 N CB 1.289 39.769 38.487 -0.012 0.000 1.162 143 N HN 0.026 nan 8.380 nan 0.000 0.503 144 P HA -0.026 nan 4.420 nan 0.000 0.262 144 P C 0.176 177.466 177.300 -0.016 0.000 1.182 144 P CA 0.377 63.466 63.100 -0.019 0.000 0.761 144 P CB 0.858 32.548 31.700 -0.018 0.000 0.795 145 K N 2.123 122.513 120.400 -0.018 0.000 2.090 145 K HA 0.195 4.526 4.320 0.019 0.000 0.249 145 K C 1.399 177.997 176.600 -0.004 0.000 0.995 145 K CA -0.760 55.518 56.287 -0.014 0.000 0.914 145 K CB 0.558 33.044 32.500 -0.024 0.000 1.057 145 K HN 0.028 nan 8.250 nan 0.000 0.462 146 V N 1.494 121.409 119.914 0.002 0.000 2.392 146 V HA -0.279 3.852 4.120 0.019 0.000 0.249 146 V C 2.251 178.362 176.094 0.028 0.000 1.059 146 V CA 2.361 64.669 62.300 0.014 0.000 1.051 146 V CB -0.850 30.982 31.823 0.014 0.000 0.658 146 V HN 0.882 nan 8.190 nan 0.000 0.455 147 A N -0.399 122.435 122.820 0.022 0.000 1.986 147 A HA -0.334 3.997 4.320 0.019 0.000 0.220 147 A C 2.285 179.910 177.584 0.068 0.000 1.171 147 A CA 2.209 54.270 52.037 0.039 0.000 0.640 147 A CB -0.564 18.437 19.000 0.001 0.000 0.811 147 A HN 0.659 nan 8.150 nan 0.000 0.451 148 E N -0.077 120.143 120.200 0.033 0.000 2.118 148 E HA -0.173 4.188 4.350 0.019 0.000 0.195 148 E C 1.832 178.467 176.600 0.058 0.000 0.992 148 E CA 1.973 58.383 56.400 0.017 0.000 0.804 148 E CB -0.169 29.517 29.700 -0.023 0.000 0.741 148 E HN 0.636 nan 8.360 nan 0.000 0.458 149 V N -1.694 118.256 119.914 0.061 0.000 3.406 149 V HA 0.032 4.163 4.120 0.019 0.000 0.263 149 V C 1.955 178.111 176.094 0.104 0.000 1.172 149 V CA 0.540 62.884 62.300 0.073 0.000 1.140 149 V CB -0.274 31.577 31.823 0.046 0.000 0.784 149 V HN 0.188 nan 8.190 nan 0.000 0.467 150 I N -0.747 119.891 120.570 0.114 0.000 2.500 150 I HA -0.089 4.092 4.170 0.019 0.000 0.252 150 I C 2.444 178.639 176.117 0.131 0.000 1.142 150 I CA 1.695 63.063 61.300 0.113 0.000 1.451 150 I CB -0.398 37.660 38.000 0.098 0.000 1.093 150 I HN 0.370 nan 8.210 nan 0.000 0.430 151 Y N 3.317 123.630 120.300 0.023 0.000 2.053 151 Y HA -0.235 4.327 4.550 0.019 0.000 0.277 151 Y C -0.378 175.603 175.900 0.134 0.000 1.159 151 Y CA 2.231 60.359 58.100 0.047 0.000 1.125 151 Y CB -1.372 37.135 38.460 0.078 0.000 0.969 151 Y HN 0.090 nan 8.280 nan 0.000 0.492 152 P HA -0.201 nan 4.420 nan 0.000 0.217 152 P C 1.648 179.057 177.300 0.181 0.000 1.150 152 P CA 2.525 65.801 63.100 0.292 0.000 0.832 152 P CB -0.580 31.235 31.700 0.192 0.000 0.787 153 I N -4.499 116.152 120.570 0.136 0.000 2.315 153 I HA -0.116 4.066 4.170 0.019 0.000 0.248 153 I C 2.615 178.779 176.117 0.079 0.000 1.117 153 I CA 1.469 62.822 61.300 0.088 0.000 1.404 153 I CB -1.014 37.026 38.000 0.067 0.000 1.071 153 I HN -0.213 nan 8.210 nan 0.000 0.419 154 M N 0.572 120.227 119.600 0.092 0.000 2.229 154 M HA -0.187 4.304 4.480 0.019 0.000 0.264 154 M C 2.496 178.974 176.300 0.297 0.000 1.063 154 M CA 1.710 57.087 55.300 0.127 0.000 1.114 154 M CB -0.135 32.437 32.600 -0.046 0.000 1.387 154 M HN 0.402 nan 8.290 nan 0.000 0.420 155 Q N -0.233 119.777 119.800 0.349 0.000 2.046 155 Q HA -0.162 4.190 4.340 0.019 0.000 0.200 155 Q C 1.809 177.921 176.000 0.188 0.000 0.975 155 Q CA 1.729 57.665 55.803 0.222 0.000 0.836 155 Q CB 0.014 28.795 28.738 0.072 0.000 0.896 155 Q HN 0.329 nan 8.270 nan 0.000 0.428 156 V N 1.625 121.636 119.914 0.161 0.000 2.282 156 V HA -0.294 3.838 4.120 0.019 0.000 0.249 156 V C 2.140 178.314 176.094 0.133 0.000 1.057 156 V CA 2.123 64.505 62.300 0.136 0.000 1.032 156 V CB -0.815 31.065 31.823 0.096 0.000 0.645 156 V HN 0.477 nan 8.190 nan 0.000 0.447 157 N N 0.487 119.241 118.700 0.090 0.000 2.142 157 N HA -0.089 4.662 4.740 0.019 0.000 0.186 157 N C 1.849 177.513 175.510 0.258 0.000 1.023 157 N CA 1.492 54.555 53.050 0.022 0.000 0.852 157 N CB -0.587 37.695 38.487 -0.341 0.000 0.998 157 N HN 0.410 nan 8.380 nan 0.000 0.424 158 G N 0.947 110.002 108.800 0.426 0.000 2.491 158 G HA2 -0.243 3.729 3.960 0.019 0.000 0.218 158 G HA3 -0.243 3.729 3.960 0.019 0.000 0.218 158 G C 1.599 176.725 174.900 0.376 0.000 1.180 158 G CA 1.024 46.477 45.100 0.588 0.000 0.774 158 G HN 0.373 nan 8.290 nan 0.000 0.562 159 I N 0.201 120.917 120.570 0.244 0.000 2.194 159 I HA -0.271 3.911 4.170 0.019 0.000 0.246 159 I C 2.520 178.719 176.117 0.137 0.000 1.093 159 I CA 1.817 63.206 61.300 0.148 0.000 1.355 159 I CB -0.351 37.718 38.000 0.115 0.000 1.046 159 I HN 0.312 nan 8.210 nan 0.000 0.413 160 H N -0.126 119.001 119.070 0.094 0.000 2.321 160 H HA -0.278 4.289 4.556 0.019 0.000 0.300 160 H C 2.178 177.551 175.328 0.076 0.000 1.087 160 H CA 2.027 58.111 56.048 0.060 0.000 1.319 160 H CB -0.333 29.453 29.762 0.039 0.000 1.379 160 H HN 0.397 nan 8.280 nan 0.000 0.501 161 Y N 0.089 120.401 120.300 0.020 0.000 2.200 161 Y HA -0.164 4.398 4.550 0.019 0.000 0.290 161 Y C 2.361 178.142 175.900 -0.199 0.000 1.137 161 Y CA 1.693 59.766 58.100 -0.047 0.000 1.163 161 Y CB -0.414 38.184 38.460 0.230 0.000 0.988 161 Y HN 0.123 nan 8.280 nan 0.000 0.518 162 V N 0.145 120.021 119.914 -0.063 0.000 2.343 162 V HA -0.112 4.019 4.120 0.019 0.000 0.247 162 V C 1.784 177.745 176.094 -0.221 0.000 1.051 162 V CA 1.708 63.901 62.300 -0.179 0.000 1.036 162 V CB -1.540 30.247 31.823 -0.062 0.000 0.654 162 V HN 0.733 nan 8.190 nan 0.000 0.451 163 G N 0.234 108.923 108.800 -0.185 0.000 2.248 163 G HA2 -0.132 3.839 3.960 0.019 0.000 0.263 163 G HA3 -0.132 3.839 3.960 0.019 0.000 0.263 163 G C 0.320 175.151 174.900 -0.114 0.000 1.082 163 G CA -0.072 44.920 45.100 -0.179 0.000 0.863 163 G HN 1.000 nan 8.290 nan 0.000 0.495 164 G N -0.571 108.182 108.800 -0.078 0.000 2.380 164 G HA2 0.484 4.455 3.960 0.019 0.000 0.262 164 G HA3 0.484 4.455 3.960 0.019 0.000 0.262 164 G C 0.763 175.643 174.900 -0.033 0.000 1.243 164 G CA 0.244 45.316 45.100 -0.048 0.000 0.865 164 G HN 0.238 nan 8.290 nan 0.000 0.513 165 D N 0.436 120.836 120.400 0.000 0.000 2.178 165 D HA -0.103 4.548 4.640 0.019 0.000 0.201 165 D C 0.744 177.059 176.300 0.025 0.000 0.980 165 D CA 1.217 55.230 54.000 0.021 0.000 0.842 165 D CB 0.396 41.227 40.800 0.052 0.000 0.948 165 D HN 0.098 nan 8.370 nan 0.000 0.472 166 V N 0.212 120.142 119.914 0.027 0.000 2.735 166 V HA 0.580 4.711 4.120 0.019 0.000 0.310 166 V C -0.582 175.428 176.094 -0.140 0.000 1.061 166 V CA -0.885 61.377 62.300 -0.064 0.000 0.913 166 V CB 2.039 33.809 31.823 -0.088 0.000 1.005 166 V HN 0.059 nan 8.190 nan 0.000 0.428 167 A N 4.211 126.890 122.820 -0.236 0.000 2.343 167 A HA 0.913 5.244 4.320 0.019 0.000 0.316 167 A C -1.074 176.333 177.584 -0.296 0.000 1.104 167 A CA -0.519 51.341 52.037 -0.295 0.000 0.768 167 A CB 1.626 20.331 19.000 -0.492 0.000 1.213 167 A HN 0.696 nan 8.150 nan 0.000 0.456 168 V N 1.291 121.102 119.914 -0.171 0.000 2.680 168 V HA 0.943 5.075 4.120 0.019 0.000 0.309 168 V C 0.586 176.678 176.094 -0.003 0.000 1.052 168 V CA 0.274 62.502 62.300 -0.118 0.000 0.908 168 V CB 1.615 33.331 31.823 -0.179 0.000 1.001 168 V HN 1.574 nan 8.190 nan 0.000 0.431 169 G N 1.578 110.424 108.800 0.076 0.000 2.488 169 G HA2 0.608 4.580 3.960 0.019 0.000 0.301 169 G HA3 0.608 4.580 3.960 0.019 0.000 0.301 169 G C -0.360 174.571 174.900 0.050 0.000 1.339 169 G CA -0.054 45.064 45.100 0.030 0.000 0.803 169 G HN 1.017 nan 8.290 nan 0.000 0.482 170 G N -0.909 107.873 108.800 -0.031 0.000 2.616 170 G HA2 0.431 4.402 3.960 0.019 0.000 0.268 170 G HA3 0.431 4.402 3.960 0.019 0.000 0.268 170 G C 1.162 176.006 174.900 -0.093 0.000 1.213 170 G CA -0.496 44.576 45.100 -0.047 0.000 0.926 170 G HN 0.423 nan 8.290 nan 0.000 0.523 171 M N -0.277 119.258 119.600 -0.108 0.000 2.446 171 M HA -0.054 4.437 4.480 0.019 0.000 0.263 171 M C 2.199 178.366 176.300 -0.222 0.000 1.066 171 M CA 1.016 56.200 55.300 -0.193 0.000 1.087 171 M CB -0.875 31.660 32.600 -0.108 0.000 1.406 171 M HN 0.661 nan 8.290 nan 0.000 0.459 172 E N 0.124 120.227 120.200 -0.162 0.000 2.153 172 E HA -0.168 4.193 4.350 0.019 0.000 0.194 172 E C 1.806 178.287 176.600 -0.199 0.000 0.988 172 E CA 0.839 57.151 56.400 -0.147 0.000 0.811 172 E CB -0.254 29.386 29.700 -0.100 0.000 0.746 172 E HN 0.471 nan 8.360 nan 0.000 0.466 173 Q N 0.237 119.872 119.800 -0.274 0.000 2.451 173 Q HA 0.046 4.398 4.340 0.019 0.000 0.206 173 Q C 1.757 177.449 176.000 -0.514 0.000 0.947 173 Q CA 0.287 55.850 55.803 -0.400 0.000 0.937 173 Q CB 0.014 28.466 28.738 -0.478 0.000 1.025 173 Q HN 0.292 nan 8.270 nan 0.000 0.511 174 R N 1.608 121.806 120.500 -0.503 0.000 2.094 174 R HA -0.160 4.191 4.340 0.019 0.000 0.239 174 R C 1.928 178.134 176.300 -0.158 0.000 1.137 174 R CA 1.655 57.454 56.100 -0.501 0.000 0.943 174 R CB 0.148 30.190 30.300 -0.430 0.000 0.850 174 R HN 0.094 nan 8.270 nan 0.000 0.433 175 K N -0.004 120.320 120.400 -0.127 0.000 2.097 175 K HA -0.101 4.230 4.320 0.019 0.000 0.206 175 K C 2.116 178.713 176.600 -0.005 0.000 1.049 175 K CA 1.462 57.723 56.287 -0.044 0.000 0.933 175 K CB -0.105 32.369 32.500 -0.043 0.000 0.717 175 K HN 0.287 nan 8.250 nan 0.000 0.442 176 I N 0.090 120.637 120.570 -0.038 0.000 2.361 176 I HA -0.276 3.906 4.170 0.019 0.000 0.251 176 I C 1.969 178.153 176.117 0.112 0.000 1.133 176 I CA 1.394 62.704 61.300 0.017 0.000 1.413 176 I CB -0.334 37.660 38.000 -0.010 0.000 1.073 176 I HN 0.306 nan 8.210 nan 0.000 0.424 177 H N -0.224 118.883 119.070 0.062 0.000 2.395 177 H HA -0.048 4.520 4.556 0.019 0.000 0.299 177 H C 2.391 177.766 175.328 0.079 0.000 1.070 177 H CA 0.722 56.827 56.048 0.095 0.000 1.356 177 H CB 0.181 30.067 29.762 0.206 0.000 1.401 177 H HN 0.181 nan 8.280 nan 0.000 0.524 178 M N 0.375 120.088 119.600 0.188 0.000 2.117 178 M HA -0.176 4.316 4.480 0.019 0.000 0.262 178 M C 2.326 178.678 176.300 0.087 0.000 1.065 178 M CA 1.172 56.541 55.300 0.114 0.000 1.114 178 M CB -0.673 31.972 32.600 0.076 0.000 1.361 178 M HN 0.339 nan 8.290 nan 0.000 0.408 179 L N 0.111 121.384 121.223 0.084 0.000 1.970 179 L HA -0.226 4.125 4.340 0.019 0.000 0.212 179 L C 2.800 179.715 176.870 0.074 0.000 1.071 179 L CA 1.552 56.433 54.840 0.070 0.000 0.751 179 L CB -0.745 41.355 42.059 0.068 0.000 0.889 179 L HN 0.295 nan 8.230 nan 0.000 0.432 180 A N -0.119 122.763 122.820 0.103 0.000 1.927 180 A HA -0.291 4.040 4.320 0.019 0.000 0.220 180 A C 2.287 179.909 177.584 0.063 0.000 1.185 180 A CA 2.128 54.221 52.037 0.093 0.000 0.639 180 A CB -0.611 18.463 19.000 0.124 0.000 0.820 180 A HN 0.406 nan 8.150 nan 0.000 0.451 181 R N -1.173 119.365 120.500 0.062 0.000 2.115 181 R HA -0.069 4.282 4.340 0.019 0.000 0.226 181 R C 2.257 178.578 176.300 0.035 0.000 1.100 181 R CA 1.315 57.440 56.100 0.041 0.000 0.980 181 R CB -0.181 30.143 30.300 0.041 0.000 0.875 181 R HN 0.780 nan 8.270 nan 0.000 0.445 182 E N 0.446 120.668 120.200 0.038 0.000 2.158 182 E HA -0.079 4.283 4.350 0.019 0.000 0.191 182 E C 1.478 178.090 176.600 0.019 0.000 0.982 182 E CA 0.688 57.105 56.400 0.028 0.000 0.823 182 E CB 0.299 30.017 29.700 0.029 0.000 0.766 182 E HN 0.272 nan 8.360 nan 0.000 0.468 183 L N 0.337 121.571 121.223 0.019 0.000 2.575 183 L HA 0.248 4.599 4.340 0.019 0.000 0.228 183 L C 0.490 177.351 176.870 -0.015 0.000 1.075 183 L CA -0.140 54.702 54.840 0.002 0.000 0.867 183 L CB 0.443 42.503 42.059 0.001 0.000 1.097 183 L HN 0.038 nan 8.230 nan 0.000 0.485 184 L N -0.048 121.177 121.223 0.002 0.000 2.360 184 L HA 0.266 4.618 4.340 0.019 0.000 0.271 184 L C -1.279 175.607 176.870 0.026 0.000 1.057 184 L CA -1.697 53.147 54.840 0.005 0.000 0.803 184 L CB 0.578 42.677 42.059 0.065 0.000 1.207 184 L HN -0.215 nan 8.230 nan 0.000 0.445 185 P HA -0.120 nan 4.420 nan 0.000 0.216 185 P C -0.129 177.195 177.300 0.041 0.000 1.153 185 P CA 1.113 64.237 63.100 0.039 0.000 0.848 185 P CB 0.187 31.922 31.700 0.059 0.000 0.787 186 K N 0.871 121.307 120.400 0.060 0.000 2.263 186 K HA 0.169 4.501 4.320 0.019 0.000 0.272 186 K C -0.414 176.205 176.600 0.031 0.000 1.033 186 K CA -0.502 55.806 56.287 0.035 0.000 0.884 186 K CB 0.398 32.912 32.500 0.023 0.000 1.107 186 K HN -0.131 nan 8.250 nan 0.000 0.460 187 K N 3.199 123.609 120.400 0.016 0.000 2.379 187 K HA 0.063 4.395 4.320 0.019 0.000 0.284 187 K C 0.017 176.613 176.600 -0.006 0.000 1.044 187 K CA -0.419 55.873 56.287 0.009 0.000 0.974 187 K CB 0.924 33.429 32.500 0.008 0.000 0.962 187 K HN 0.467 nan 8.250 nan 0.000 0.474 188 V N 0.771 120.672 119.914 -0.021 0.000 2.509 188 V HA 0.285 4.417 4.120 0.019 0.000 0.284 188 V C 0.186 176.232 176.094 -0.080 0.000 1.047 188 V CA -1.039 61.229 62.300 -0.054 0.000 0.952 188 V CB 1.446 33.218 31.823 -0.084 0.000 0.988 188 V HN 0.340 nan 8.190 nan 0.000 0.469 189 V N 3.874 123.740 119.914 -0.079 0.000 2.508 189 V HA 0.178 4.310 4.120 0.019 0.000 0.281 189 V C 0.428 176.405 176.094 -0.195 0.000 1.041 189 V CA -0.013 62.228 62.300 -0.098 0.000 1.016 189 V CB 0.555 32.347 31.823 -0.051 0.000 0.984 189 V HN 1.102 nan 8.190 nan 0.000 0.478 190 C N 6.752 125.906 119.300 -0.244 0.000 2.303 190 C HA 0.624 5.095 4.460 0.019 0.000 0.326 190 C C 0.161 174.849 174.990 -0.504 0.000 1.285 190 C CA -0.738 58.026 59.018 -0.423 0.000 1.675 190 C CB 0.016 27.507 27.740 -0.415 0.000 2.289 190 C HN 0.718 nan 8.230 nan 0.000 0.512 191 I N 3.201 123.474 120.570 -0.495 0.000 2.382 191 I HA 0.320 4.501 4.170 0.019 0.000 0.286 191 I C -0.390 175.513 176.117 -0.357 0.000 1.002 191 I CA -0.212 60.847 61.300 -0.401 0.000 1.135 191 I CB 0.760 38.581 38.000 -0.299 0.000 1.288 191 I HN 0.725 nan 8.210 nan 0.000 0.448 192 H N 4.877 123.909 119.070 -0.062 0.000 2.481 192 H HA 0.395 4.962 4.556 0.019 0.000 0.333 192 H C -0.534 174.741 175.328 -0.089 0.000 1.066 192 H CA -0.944 55.074 56.048 -0.050 0.000 1.209 192 H CB 1.132 30.883 29.762 -0.019 0.000 1.445 192 H HN 0.459 nan 8.280 nan 0.000 0.488 193 N N 4.212 122.923 118.700 0.019 0.000 2.509 193 N HA 0.160 4.912 4.740 0.019 0.000 0.287 193 N C -2.477 172.969 175.510 -0.106 0.000 1.121 193 N CA -1.749 51.245 53.050 -0.092 0.000 0.977 193 N CB 1.182 39.590 38.487 -0.132 0.000 1.167 193 N HN 0.424 nan 8.380 nan 0.000 0.476 194 P HA 0.008 nan 4.420 nan 0.000 0.269 194 P C -0.419 176.785 177.300 -0.160 0.000 1.215 194 P CA -0.098 62.901 63.100 -0.169 0.000 0.780 194 P CB 0.656 32.202 31.700 -0.255 0.000 0.898 195 V N 3.916 123.782 119.914 -0.080 0.000 2.385 195 V HA 0.151 4.282 4.120 0.019 0.000 0.269 195 V C 0.910 176.995 176.094 -0.015 0.000 1.043 195 V CA -0.553 61.720 62.300 -0.046 0.000 0.906 195 V CB 0.153 31.959 31.823 -0.028 0.000 0.995 195 V HN 0.361 nan 8.190 nan 0.000 0.467 196 L N 4.149 125.373 121.223 0.002 0.000 2.461 196 L HA 0.228 4.580 4.340 0.019 0.000 0.272 196 L C 0.895 177.803 176.870 0.064 0.000 1.197 196 L CA 0.262 55.142 54.840 0.066 0.000 0.836 196 L CB 0.368 42.498 42.059 0.119 0.000 1.105 196 L HN 0.613 nan 8.230 nan 0.000 0.477 197 T N 1.152 115.760 114.554 0.091 0.000 2.909 197 T HA 0.322 4.683 4.350 0.019 0.000 0.289 197 T C 0.553 175.294 174.700 0.067 0.000 1.005 197 T CA -0.432 61.711 62.100 0.071 0.000 1.084 197 T CB 1.414 70.336 68.868 0.090 0.000 0.975 197 T HN 0.760 nan 8.240 nan 0.000 0.509 198 G N 0.769 109.592 108.800 0.038 0.000 2.594 198 G HA2 0.308 4.279 3.960 0.019 0.000 0.243 198 G HA3 0.308 4.279 3.960 0.019 0.000 0.243 198 G C 1.047 175.977 174.900 0.051 0.000 1.229 198 G CA -0.630 44.491 45.100 0.035 0.000 0.843 198 G HN 0.780 nan 8.290 nan 0.000 0.578 199 L N 0.469 121.719 121.223 0.045 0.000 2.083 199 L HA -0.077 4.275 4.340 0.019 0.000 0.209 199 L C 2.533 179.454 176.870 0.084 0.000 1.083 199 L CA 1.611 56.487 54.840 0.060 0.000 0.752 199 L CB -0.256 41.817 42.059 0.023 0.000 0.899 199 L HN 0.712 nan 8.230 nan 0.000 0.433 200 D N -0.768 119.656 120.400 0.040 0.000 2.363 200 D HA -0.038 4.614 4.640 0.019 0.000 0.220 200 D C 1.545 177.811 176.300 -0.057 0.000 0.994 200 D CA 0.981 55.001 54.000 0.033 0.000 0.890 200 D CB 0.126 40.923 40.800 -0.005 0.000 0.906 200 D HN 0.336 nan 8.370 nan 0.000 0.530 201 G N 0.072 108.822 108.800 -0.083 0.000 2.194 201 G HA2 -0.265 3.707 3.960 0.019 0.000 0.236 201 G HA3 -0.265 3.707 3.960 0.019 0.000 0.236 201 G C -0.118 174.605 174.900 -0.295 0.000 0.987 201 G CA 0.004 44.925 45.100 -0.298 0.000 0.635 201 G HN 0.457 nan 8.290 nan 0.000 0.520 202 E N 0.383 120.471 120.200 -0.186 0.000 2.134 202 E HA 0.511 4.872 4.350 0.019 0.000 0.278 202 E C 1.010 177.567 176.600 -0.071 0.000 0.959 202 E CA 0.276 56.594 56.400 -0.137 0.000 0.783 202 E CB 1.331 30.964 29.700 -0.112 0.000 1.095 202 E HN 1.281 nan 8.360 nan 0.000 0.399 203 G N 3.494 112.259 108.800 -0.058 0.000 2.527 203 G HA2 -0.230 3.741 3.960 0.019 0.000 0.262 203 G HA3 -0.230 3.741 3.960 0.019 0.000 0.262 203 G C -0.408 174.481 174.900 -0.019 0.000 1.153 203 G CA -0.272 44.809 45.100 -0.031 0.000 0.954 203 G HN 0.402 nan 8.290 nan 0.000 0.552 204 K N -0.556 119.838 120.400 -0.009 0.000 2.439 204 K HA 0.609 4.940 4.320 0.019 0.000 0.260 204 K C -0.372 176.230 176.600 0.004 0.000 1.032 204 K CA -1.004 55.283 56.287 0.000 0.000 0.882 204 K CB 1.487 33.986 32.500 -0.002 0.000 1.420 204 K HN 0.579 nan 8.250 nan 0.000 0.455 205 M N 2.768 122.369 119.600 0.001 0.000 2.261 205 M HA 0.137 4.629 4.480 0.019 0.000 0.349 205 M C -0.430 175.826 176.300 -0.072 0.000 1.305 205 M CA 0.021 55.310 55.300 -0.019 0.000 1.240 205 M CB -0.372 32.217 32.600 -0.019 0.000 1.394 205 M HN 0.612 nan 8.290 nan 0.000 0.438 206 S N 2.312 118.005 115.700 -0.013 0.000 2.638 206 S HA 0.359 4.840 4.470 0.019 0.000 0.298 206 S C 0.733 175.368 174.600 0.058 0.000 1.111 206 S CA -0.637 57.574 58.200 0.019 0.000 1.027 206 S CB 1.843 65.077 63.200 0.056 0.000 1.064 206 S HN 0.657 nan 8.310 nan 0.000 0.525 207 S N 0.771 116.530 115.700 0.099 0.000 2.423 207 S HA -0.089 4.392 4.470 0.019 0.000 0.231 207 S C 1.897 176.630 174.600 0.222 0.000 1.014 207 S CA 1.462 59.683 58.200 0.035 0.000 0.965 207 S CB -0.792 62.460 63.200 0.086 0.000 0.785 207 S HN 0.938 nan 8.310 nan 0.000 0.495 208 S N -0.201 115.602 115.700 0.172 0.000 2.558 208 S HA 0.220 4.701 4.470 0.019 0.000 0.217 208 S C 1.377 176.067 174.600 0.150 0.000 0.975 208 S CA 0.089 58.381 58.200 0.153 0.000 0.912 208 S CB -0.137 63.122 63.200 0.098 0.000 0.776 208 S HN 0.397 nan 8.310 nan 0.000 0.526 209 K N 0.586 121.087 120.400 0.169 0.000 2.393 209 K HA 0.237 4.568 4.320 0.019 0.000 0.193 209 K C 1.103 177.771 176.600 0.113 0.000 1.026 209 K CA 0.344 56.701 56.287 0.117 0.000 1.064 209 K CB -0.121 32.427 32.500 0.081 0.000 0.833 209 K HN 0.503 nan 8.250 nan 0.000 0.521 210 G N 3.152 112.083 108.800 0.219 0.000 2.321 210 G HA2 -0.309 3.662 3.960 0.019 0.000 0.287 210 G HA3 -0.309 3.662 3.960 0.019 0.000 0.287 210 G C -0.060 174.692 174.900 -0.247 0.000 1.018 210 G CA 0.861 45.928 45.100 -0.056 0.000 0.855 210 G HN 0.701 nan 8.290 nan 0.000 0.507 211 N N -0.842 117.822 118.700 -0.059 0.000 2.328 211 N HA 0.480 5.231 4.740 0.019 0.000 0.247 211 N C 0.318 175.818 175.510 -0.017 0.000 1.165 211 N CA -0.694 52.320 53.050 -0.059 0.000 0.873 211 N CB 0.314 38.808 38.487 0.011 0.000 1.125 211 N HN 0.486 nan 8.380 nan 0.000 0.513 212 F N -1.136 118.788 119.950 -0.043 0.000 2.598 212 F HA 0.668 5.206 4.527 0.018 0.000 0.327 212 F C -0.571 175.229 175.800 -0.000 0.000 1.057 212 F CA -1.693 56.272 58.000 -0.058 0.000 0.957 212 F CB 0.887 39.797 39.000 -0.150 0.000 1.278 212 F HN -0.271 nan 8.300 nan 0.000 0.484 213 I N 2.571 123.288 120.570 0.244 0.000 2.304 213 I HA 0.493 4.674 4.170 0.019 0.000 0.291 213 I C 0.250 176.568 176.117 0.335 0.000 1.018 213 I CA -0.664 60.740 61.300 0.175 0.000 1.260 213 I CB 1.116 39.150 38.000 0.057 0.000 1.390 213 I HN 0.916 nan 8.210 nan 0.000 0.475 214 A N 5.410 128.443 122.820 0.355 0.000 2.371 214 A HA 0.266 4.597 4.320 0.019 0.000 0.257 214 A C 1.238 178.875 177.584 0.088 0.000 1.089 214 A CA -0.370 51.841 52.037 0.290 0.000 0.794 214 A CB 0.717 19.899 19.000 0.303 0.000 1.029 214 A HN 0.783 nan 8.150 nan 0.000 0.488 215 V N -0.743 119.171 119.914 0.001 0.000 3.078 215 V HA -0.053 4.079 4.120 0.019 0.000 0.265 215 V C 0.822 176.859 176.094 -0.095 0.000 1.122 215 V CA 2.111 64.343 62.300 -0.113 0.000 1.141 215 V CB -0.740 30.943 31.823 -0.234 0.000 0.735 215 V HN 0.864 nan 8.190 nan 0.000 0.498 216 D N -1.790 118.588 120.400 -0.037 0.000 2.469 216 D HA 0.105 4.757 4.640 0.019 0.000 0.215 216 D C 0.020 176.322 176.300 0.003 0.000 1.154 216 D CA -0.466 53.521 54.000 -0.021 0.000 0.832 216 D CB -0.332 40.467 40.800 -0.002 0.000 1.008 216 D HN 0.377 nan 8.370 nan 0.000 0.506 217 D N 1.513 121.922 120.400 0.014 0.000 2.449 217 D HA 0.017 4.668 4.640 0.019 0.000 0.236 217 D C 0.596 176.893 176.300 -0.005 0.000 1.149 217 D CA 0.339 54.346 54.000 0.012 0.000 0.878 217 D CB 1.065 41.873 40.800 0.014 0.000 1.198 217 D HN 0.214 nan 8.370 nan 0.000 0.446 218 S N 2.107 117.803 115.700 -0.007 0.000 2.576 218 S HA 0.170 4.651 4.470 0.019 0.000 0.276 218 S C -1.800 172.794 174.600 -0.011 0.000 1.339 218 S CA -1.054 57.140 58.200 -0.010 0.000 1.039 218 S CB 1.455 64.649 63.200 -0.009 0.000 0.902 218 S HN 0.170 nan 8.310 nan 0.000 0.516 219 P HA -0.167 nan 4.420 nan 0.000 0.217 219 P C 0.987 178.282 177.300 -0.008 0.000 1.148 219 P CA 1.565 64.659 63.100 -0.009 0.000 0.834 219 P CB -0.012 31.683 31.700 -0.007 0.000 0.783 220 E N -0.534 119.661 120.200 -0.008 0.000 2.072 220 E HA -0.158 4.204 4.350 0.019 0.000 0.190 220 E C 2.024 178.617 176.600 -0.011 0.000 0.982 220 E CA 0.801 57.196 56.400 -0.008 0.000 0.803 220 E CB -0.485 29.210 29.700 -0.008 0.000 0.755 220 E HN 0.370 nan 8.360 nan 0.000 0.453 221 E N 0.949 121.140 120.200 -0.015 0.000 2.023 221 E HA -0.214 4.148 4.350 0.019 0.000 0.196 221 E C 2.179 178.767 176.600 -0.021 0.000 1.003 221 E CA 1.149 57.537 56.400 -0.021 0.000 0.809 221 E CB -0.169 29.517 29.700 -0.024 0.000 0.755 221 E HN 0.230 nan 8.360 nan 0.000 0.449 222 I N 0.669 121.229 120.570 -0.016 0.000 2.113 222 I HA -0.369 3.812 4.170 0.019 0.000 0.242 222 I C 2.596 178.708 176.117 -0.008 0.000 1.064 222 I CA 1.454 62.746 61.300 -0.013 0.000 1.320 222 I CB -0.370 37.621 38.000 -0.014 0.000 1.028 222 I HN 0.091 nan 8.210 nan 0.000 0.406 223 R N 0.550 121.047 120.500 -0.006 0.000 2.091 223 R HA -0.151 4.200 4.340 0.019 0.000 0.238 223 R C 2.424 178.724 176.300 -0.001 0.000 1.136 223 R CA 1.546 57.646 56.100 -0.001 0.000 0.959 223 R CB -0.463 29.837 30.300 0.001 0.000 0.856 223 R HN 0.425 nan 8.270 nan 0.000 0.437 224 A N 1.227 124.043 122.820 -0.006 0.000 1.929 224 A HA -0.133 4.198 4.320 0.019 0.000 0.216 224 A C 1.891 179.470 177.584 -0.009 0.000 1.176 224 A CA 1.149 53.182 52.037 -0.008 0.000 0.628 224 A CB -0.143 18.849 19.000 -0.013 0.000 0.816 224 A HN 0.170 nan 8.150 nan 0.000 0.444 225 K N -0.329 120.061 120.400 -0.016 0.000 2.031 225 K HA -0.013 4.319 4.320 0.019 0.000 0.205 225 K C 1.834 178.434 176.600 -0.000 0.000 1.049 225 K CA 1.217 57.493 56.287 -0.019 0.000 0.939 225 K CB -0.269 32.209 32.500 -0.036 0.000 0.717 225 K HN 0.380 nan 8.250 nan 0.000 0.438 226 I N 1.779 122.352 120.570 0.005 0.000 2.163 226 I HA -0.291 3.890 4.170 0.019 0.000 0.243 226 I C 2.402 178.530 176.117 0.020 0.000 1.085 226 I CA 1.471 62.780 61.300 0.016 0.000 1.347 226 I CB -0.802 37.206 38.000 0.014 0.000 1.044 226 I HN 0.247 nan 8.210 nan 0.000 0.408 227 K N 1.243 121.652 120.400 0.015 0.000 2.063 227 K HA -0.240 4.092 4.320 0.019 0.000 0.208 227 K C 2.217 178.830 176.600 0.022 0.000 1.048 227 K CA 1.663 57.961 56.287 0.018 0.000 0.928 227 K CB -0.048 32.460 32.500 0.012 0.000 0.713 227 K HN 0.154 nan 8.250 nan 0.000 0.442 228 K N 0.271 120.683 120.400 0.019 0.000 2.217 228 K HA 0.012 4.343 4.320 0.019 0.000 0.202 228 K C 0.346 176.972 176.600 0.043 0.000 1.051 228 K CA 0.439 56.741 56.287 0.024 0.000 0.952 228 K CB -0.007 32.499 32.500 0.011 0.000 0.736 228 K HN 0.177 nan 8.250 nan 0.000 0.453 229 A N 0.809 123.657 122.820 0.047 0.000 2.492 229 A HA -0.085 4.246 4.320 0.019 0.000 0.236 229 A C -0.577 177.077 177.584 0.116 0.000 1.078 229 A CA -0.077 52.008 52.037 0.080 0.000 0.773 229 A CB -0.194 18.848 19.000 0.069 0.000 1.023 229 A HN 0.397 nan 8.150 nan 0.000 0.504 230 Y N 0.414 120.728 120.300 0.023 0.000 2.496 230 Y HA 0.374 4.936 4.550 0.020 0.000 0.334 230 Y C 0.239 176.166 175.900 0.044 0.000 1.080 230 Y CA 0.129 58.248 58.100 0.032 0.000 1.355 230 Y CB 0.604 39.082 38.460 0.030 0.000 1.193 230 Y HN 0.729 nan 8.280 nan 0.000 0.523 231 C N 10.537 129.601 119.300 -0.392 0.000 3.166 231 C HA 0.336 4.808 4.460 0.019 0.000 0.277 231 C C -2.881 171.979 174.990 -0.216 0.000 0.984 231 C CA -1.424 57.439 59.018 -0.258 0.000 1.142 231 C CB -1.034 26.665 27.740 -0.070 0.000 1.721 231 C HN 0.789 nan 8.230 nan 0.000 0.628 232 P HA 0.371 nan 4.420 nan 0.000 0.279 232 P C 0.060 177.299 177.300 -0.101 0.000 1.239 232 P CA 0.413 63.370 63.100 -0.238 0.000 0.789 232 P CB 0.978 32.507 31.700 -0.285 0.000 0.933 233 A N 2.471 125.159 122.820 -0.221 0.000 2.540 233 A HA 0.385 4.716 4.320 0.019 0.000 0.239 233 A C 1.612 178.899 177.584 -0.495 0.000 1.061 233 A CA 0.773 52.543 52.037 -0.446 0.000 0.758 233 A CB -1.438 17.323 19.000 -0.399 0.000 0.991 233 A HN 0.920 nan 8.150 nan 0.000 0.502 234 G N 0.640 108.877 108.800 -0.938 0.000 2.196 234 G HA2 -0.206 3.766 3.960 0.019 0.000 0.268 234 G HA3 -0.206 3.766 3.960 0.019 0.000 0.268 234 G C 0.246 175.035 174.900 -0.184 0.000 0.975 234 G CA 0.498 45.257 45.100 -0.569 0.000 0.648 234 G HN 1.558 nan 8.290 nan 0.000 0.538 235 V N 1.273 121.200 119.914 0.021 0.000 2.333 235 V HA 0.419 4.550 4.120 0.019 0.000 0.274 235 V C 1.416 177.735 176.094 0.375 0.000 1.028 235 V CA -0.089 62.321 62.300 0.182 0.000 0.851 235 V CB 1.435 33.313 31.823 0.091 0.000 1.000 235 V HN 0.087 nan 8.190 nan 0.000 0.456 236 V N 3.461 123.536 119.914 0.269 0.000 2.500 236 V HA 0.017 4.149 4.120 0.019 0.000 0.243 236 V C 1.231 177.416 176.094 0.151 0.000 1.039 236 V CA 0.630 63.047 62.300 0.196 0.000 1.053 236 V CB -0.227 31.697 31.823 0.168 0.000 0.695 236 V HN 0.975 nan 8.190 nan 0.000 0.463 237 E N 1.609 121.896 120.200 0.145 0.000 2.417 237 E HA 0.199 4.561 4.350 0.019 0.000 0.261 237 E C 1.035 177.736 176.600 0.169 0.000 1.000 237 E CA 0.741 57.221 56.400 0.134 0.000 0.919 237 E CB 0.270 30.035 29.700 0.108 0.000 0.955 237 E HN 0.496 nan 8.360 nan 0.000 0.455 238 G N 3.316 112.211 108.800 0.157 0.000 2.155 238 G HA2 -0.312 3.660 3.960 0.019 0.000 0.257 238 G HA3 -0.312 3.660 3.960 0.019 0.000 0.257 238 G C 0.097 175.159 174.900 0.270 0.000 0.983 238 G CA 0.318 45.525 45.100 0.179 0.000 0.676 238 G HN 0.647 nan 8.290 nan 0.000 0.528 239 N N 0.836 119.667 118.700 0.219 0.000 2.437 239 N HA 0.354 5.106 4.740 0.019 0.000 0.243 239 N C -0.580 175.009 175.510 0.131 0.000 1.041 239 N CA -1.852 51.304 53.050 0.177 0.000 0.940 239 N CB 1.693 40.215 38.487 0.058 0.000 1.133 239 N HN 0.114 nan 8.380 nan 0.000 0.506 240 P HA -0.077 nan 4.420 nan 0.000 0.221 240 P C 1.491 178.859 177.300 0.113 0.000 1.150 240 P CA 0.561 63.747 63.100 0.143 0.000 0.800 240 P CB 0.625 32.411 31.700 0.143 0.000 0.787 241 I N -0.803 119.802 120.570 0.059 0.000 2.233 241 I HA -0.139 4.043 4.170 0.019 0.000 0.243 241 I C 2.476 178.595 176.117 0.003 0.000 1.093 241 I CA 1.281 62.593 61.300 0.021 0.000 1.380 241 I CB -1.457 36.523 38.000 -0.032 0.000 1.067 241 I HN -0.037 nan 8.210 nan 0.000 0.413 242 M N 0.521 120.083 119.600 -0.063 0.000 2.108 242 M HA -0.200 4.292 4.480 0.019 0.000 0.261 242 M C 2.171 178.502 176.300 0.053 0.000 1.066 242 M CA 1.569 56.854 55.300 -0.025 0.000 1.107 242 M CB -1.141 31.401 32.600 -0.096 0.000 1.356 242 M HN 0.299 nan 8.290 nan 0.000 0.406 243 E N 0.189 120.425 120.200 0.060 0.000 2.051 243 E HA -0.170 4.191 4.350 0.019 0.000 0.192 243 E C 2.023 178.721 176.600 0.163 0.000 0.991 243 E CA 1.229 57.676 56.400 0.077 0.000 0.799 243 E CB -0.212 29.641 29.700 0.256 0.000 0.748 243 E HN 0.475 nan 8.360 nan 0.000 0.449 244 I N 1.036 121.767 120.570 0.267 0.000 2.361 244 I HA -0.268 3.914 4.170 0.019 0.000 0.251 244 I C 2.477 178.782 176.117 0.313 0.000 1.133 244 I CA 0.867 62.425 61.300 0.429 0.000 1.413 244 I CB -0.279 37.874 38.000 0.256 0.000 1.073 244 I HN 0.095 nan 8.210 nan 0.000 0.424 245 A N 0.664 123.584 122.820 0.167 0.000 1.930 245 A HA -0.233 4.099 4.320 0.019 0.000 0.217 245 A C 2.412 180.073 177.584 0.129 0.000 1.175 245 A CA 1.723 53.878 52.037 0.197 0.000 0.627 245 A CB -0.430 18.728 19.000 0.262 0.000 0.815 245 A HN 0.357 nan 8.150 nan 0.000 0.443 246 K N -1.600 118.589 120.400 -0.351 0.000 2.025 246 K HA -0.116 4.216 4.320 0.019 0.000 0.207 246 K C 1.560 177.770 176.600 -0.650 0.000 1.049 246 K CA 1.655 57.305 56.287 -1.062 0.000 0.933 246 K CB -0.248 31.132 32.500 -1.867 0.000 0.714 246 K HN 0.612 nan 8.250 nan 0.000 0.438 247 Y N -1.728 118.399 120.300 -0.288 0.000 2.497 247 Y HA 0.092 4.656 4.550 0.025 0.000 0.265 247 Y C 1.144 176.638 175.900 -0.677 0.000 1.111 247 Y CA -0.044 57.739 58.100 -0.528 0.000 1.288 247 Y CB 0.504 38.532 38.460 -0.720 0.000 1.082 247 Y HN -0.003 nan 8.280 nan 0.000 0.536 248 F N -1.984 118.028 119.950 0.103 0.000 2.711 248 F HA 0.231 4.769 4.527 0.018 0.000 0.296 248 F C 0.070 175.908 175.800 0.064 0.000 1.096 248 F CA -0.368 57.682 58.000 0.082 0.000 1.280 248 F CB 0.266 39.343 39.000 0.129 0.000 1.060 248 F HN -0.247 nan 8.300 nan 0.000 0.608 249 L N 1.334 122.678 121.223 0.201 0.000 2.350 249 L HA 0.227 4.578 4.340 0.019 0.000 0.275 249 L C 0.109 176.955 176.870 -0.039 0.000 1.099 249 L CA -0.544 54.316 54.840 0.034 0.000 0.808 249 L CB 0.590 42.588 42.059 -0.101 0.000 1.149 249 L HN 0.043 nan 8.230 nan 0.000 0.442 250 E N 2.518 122.657 120.200 -0.102 0.000 2.259 250 E HA 0.274 4.636 4.350 0.019 0.000 0.281 250 E C -1.400 175.069 176.600 -0.218 0.000 1.027 250 E CA -0.211 56.160 56.400 -0.048 0.000 0.838 250 E CB 0.708 30.406 29.700 -0.002 0.000 1.066 250 E HN 0.309 nan 8.360 nan 0.000 0.401 251 Y N 1.934 122.262 120.300 0.046 0.000 2.387 251 Y HA 0.318 4.872 4.550 0.007 0.000 0.336 251 Y C -1.792 174.130 175.900 0.036 0.000 1.067 251 Y CA -2.545 55.582 58.100 0.045 0.000 1.114 251 Y CB 0.737 39.227 38.460 0.049 0.000 1.208 251 Y HN 0.446 nan 8.280 nan 0.000 0.458 252 P HA 0.234 nan 4.420 nan 0.000 0.275 252 P C -1.407 175.912 177.300 0.031 0.000 1.227 252 P CA -0.471 62.726 63.100 0.163 0.000 0.781 252 P CB 0.783 32.546 31.700 0.106 0.000 0.906 253 L N 2.344 123.575 121.223 0.014 0.000 2.296 253 L HA 0.447 4.798 4.340 0.019 0.000 0.286 253 L C -0.407 176.461 176.870 -0.002 0.000 1.023 253 L CA 0.123 54.897 54.840 -0.110 0.000 0.812 253 L CB 1.444 43.317 42.059 -0.309 0.000 1.223 253 L HN 0.292 nan 8.230 nan 0.000 0.421 254 T N 6.674 121.222 114.554 -0.009 0.000 2.733 254 T HA 0.511 4.872 4.350 0.019 0.000 0.294 254 T C 0.061 174.770 174.700 0.015 0.000 0.956 254 T CA 0.030 62.139 62.100 0.015 0.000 0.987 254 T CB 0.188 69.065 68.868 0.015 0.000 0.920 254 T HN 0.403 nan 8.240 nan 0.000 0.470 255 I N 4.113 124.703 120.570 0.033 0.000 2.297 255 I HA 0.238 4.420 4.170 0.019 0.000 0.291 255 I C 0.670 176.814 176.117 0.045 0.000 1.033 255 I CA -0.634 60.690 61.300 0.040 0.000 1.253 255 I CB 0.687 38.721 38.000 0.057 0.000 1.396 255 I HN 0.280 nan 8.210 nan 0.000 0.476 256 K N 7.818 128.241 120.400 0.040 0.000 2.349 256 K HA 0.412 4.743 4.320 0.019 0.000 0.289 256 K C -0.488 176.148 176.600 0.059 0.000 1.064 256 K CA -0.244 56.069 56.287 0.043 0.000 0.947 256 K CB 0.707 33.227 32.500 0.034 0.000 1.007 256 K HN 0.541 nan 8.250 nan 0.000 0.478 257 R N 3.027 123.569 120.500 0.070 0.000 2.725 257 R HA 0.351 4.703 4.340 0.019 0.000 0.277 257 R C -2.750 173.606 176.300 0.094 0.000 0.987 257 R CA -2.151 54.011 56.100 0.103 0.000 0.901 257 R CB 1.161 31.537 30.300 0.127 0.000 1.207 257 R HN 0.335 nan 8.270 nan 0.000 0.463 258 P HA -0.026 nan 4.420 nan 0.000 0.269 258 P C 0.114 177.414 177.300 -0.001 0.000 1.215 258 P CA -0.080 63.041 63.100 0.036 0.000 0.780 258 P CB 0.643 32.343 31.700 0.000 0.000 0.898 259 E N 2.166 122.341 120.200 -0.041 0.000 2.267 259 E HA -0.227 4.135 4.350 0.019 0.000 0.197 259 E C 1.549 178.085 176.600 -0.106 0.000 0.998 259 E CA 1.154 57.526 56.400 -0.047 0.000 0.830 259 E CB -0.241 29.432 29.700 -0.045 0.000 0.751 259 E HN 0.538 nan 8.360 nan 0.000 0.491 260 K N 0.185 120.444 120.400 -0.235 0.000 2.147 260 K HA -0.098 4.234 4.320 0.019 0.000 0.205 260 K C 0.796 177.092 176.600 -0.507 0.000 1.049 260 K CA 0.967 56.980 56.287 -0.456 0.000 0.936 260 K CB 0.002 32.062 32.500 -0.735 0.000 0.722 260 K HN 0.066 nan 8.250 nan 0.000 0.446 261 F N -0.868 119.075 119.950 -0.011 0.000 2.791 261 F HA 0.295 4.831 4.527 0.016 0.000 0.308 261 F C 1.013 176.815 175.800 0.005 0.000 1.138 261 F CA -0.124 57.870 58.000 -0.010 0.000 1.294 261 F CB 1.681 40.665 39.000 -0.027 0.000 0.975 261 F HN 0.231 nan 8.300 nan 0.000 0.512 262 G N -0.173 108.697 108.800 0.116 0.000 2.278 262 G HA2 0.074 4.046 3.960 0.019 0.000 0.210 262 G HA3 0.074 4.046 3.960 0.019 0.000 0.210 262 G C 0.586 175.521 174.900 0.060 0.000 1.000 262 G CA -0.211 44.939 45.100 0.084 0.000 0.635 262 G HN 1.138 nan 8.290 nan 0.000 0.495 263 G N -0.106 108.732 108.800 0.064 0.000 2.781 263 G HA2 0.243 4.214 3.960 0.019 0.000 0.683 263 G HA3 0.243 4.214 3.960 0.019 0.000 0.683 263 G C -0.493 174.440 174.900 0.055 0.000 1.390 263 G CA 0.198 45.326 45.100 0.046 0.000 0.850 263 G HN 1.013 nan 8.290 nan 0.000 0.557 264 D N -0.095 120.332 120.400 0.045 0.000 2.525 264 D HA 0.365 5.016 4.640 0.019 0.000 0.235 264 D C 1.023 177.350 176.300 0.044 0.000 1.137 264 D CA 1.251 55.278 54.000 0.044 0.000 0.868 264 D CB 0.641 41.462 40.800 0.034 0.000 1.180 264 D HN 1.112 nan 8.370 nan 0.000 0.465 265 L N -1.138 120.115 121.223 0.049 0.000 2.439 265 L HA 0.523 4.874 4.340 0.019 0.000 0.270 265 L C -0.637 176.264 176.870 0.052 0.000 0.972 265 L CA -0.806 54.064 54.840 0.049 0.000 0.836 265 L CB 2.023 44.114 42.059 0.053 0.000 1.255 265 L HN -0.002 nan 8.230 nan 0.000 0.404 266 T N 3.581 118.164 114.554 0.049 0.000 2.832 266 T HA 0.459 4.821 4.350 0.019 0.000 0.296 266 T C 0.069 174.813 174.700 0.072 0.000 0.968 266 T CA -0.292 61.842 62.100 0.056 0.000 1.107 266 T CB 1.386 70.282 68.868 0.047 0.000 0.916 266 T HN 0.631 nan 8.240 nan 0.000 0.517 267 V N 1.869 121.847 119.914 0.107 0.000 2.444 267 V HA 0.514 4.646 4.120 0.019 0.000 0.294 267 V C 0.498 176.713 176.094 0.202 0.000 1.022 267 V CA -0.913 61.470 62.300 0.138 0.000 0.850 267 V CB 1.627 33.548 31.823 0.163 0.000 0.992 267 V HN 0.595 nan 8.190 nan 0.000 0.426 268 N N 2.877 121.651 118.700 0.124 0.000 2.331 268 N HA -0.007 4.744 4.740 0.019 0.000 0.180 268 N C 0.744 176.318 175.510 0.106 0.000 1.019 268 N CA 1.304 54.425 53.050 0.118 0.000 0.881 268 N CB 0.053 38.575 38.487 0.057 0.000 0.972 268 N HN 1.060 nan 8.380 nan 0.000 0.435 269 S N -2.061 113.622 115.700 -0.027 0.000 2.556 269 S HA 0.217 4.699 4.470 0.019 0.000 0.271 269 S C 0.407 174.629 174.600 -0.630 0.000 1.135 269 S CA -0.902 57.087 58.200 -0.351 0.000 0.858 269 S CB 0.978 64.063 63.200 -0.191 0.000 1.114 269 S HN 0.125 nan 8.310 nan 0.000 0.468 270 Y N 1.720 121.304 120.300 -1.193 0.000 2.207 270 Y HA -0.132 4.431 4.550 0.023 0.000 0.287 270 Y C 1.861 177.588 175.900 -0.288 0.000 1.156 270 Y CA 2.479 60.152 58.100 -0.712 0.000 1.182 270 Y CB -0.376 37.750 38.460 -0.555 0.000 0.979 270 Y HN 0.840 nan 8.280 nan 0.000 0.521 271 E N 0.554 120.560 120.200 -0.323 0.000 2.085 271 E HA -0.203 4.158 4.350 0.019 0.000 0.194 271 E C 2.114 178.562 176.600 -0.254 0.000 0.994 271 E CA 1.795 58.034 56.400 -0.267 0.000 0.801 271 E CB -0.247 29.385 29.700 -0.115 0.000 0.743 271 E HN 0.628 nan 8.360 nan 0.000 0.453 272 E N -0.059 120.024 120.200 -0.195 0.000 2.051 272 E HA -0.195 4.166 4.350 0.019 0.000 0.192 272 E C 2.124 178.652 176.600 -0.120 0.000 0.991 272 E CA 0.933 57.264 56.400 -0.115 0.000 0.799 272 E CB -0.198 29.468 29.700 -0.056 0.000 0.748 272 E HN 0.137 nan 8.360 nan 0.000 0.449 273 L N 1.732 122.859 121.223 -0.159 0.000 2.012 273 L HA -0.240 4.112 4.340 0.019 0.000 0.210 273 L C 2.292 179.048 176.870 -0.191 0.000 1.073 273 L CA 2.001 56.767 54.840 -0.123 0.000 0.748 273 L CB -0.373 41.642 42.059 -0.073 0.000 0.891 273 L HN 0.097 nan 8.230 nan 0.000 0.431 274 E N -1.102 118.820 120.200 -0.463 0.000 2.070 274 E HA -0.293 4.068 4.350 0.019 0.000 0.197 274 E C 2.277 178.820 176.600 -0.095 0.000 1.004 274 E CA 1.604 57.795 56.400 -0.349 0.000 0.805 274 E CB -0.279 29.115 29.700 -0.510 0.000 0.744 274 E HN 0.599 nan 8.360 nan 0.000 0.451 275 S N -0.190 115.444 115.700 -0.109 0.000 2.359 275 S HA -0.141 4.340 4.470 0.019 0.000 0.224 275 S C 2.004 176.594 174.600 -0.017 0.000 1.035 275 S CA 1.175 59.344 58.200 -0.050 0.000 1.018 275 S CB -0.242 62.925 63.200 -0.055 0.000 0.876 275 S HN 0.288 nan 8.310 nan 0.000 0.448 276 L N -0.301 120.921 121.223 -0.002 0.000 2.093 276 L HA -0.010 4.341 4.340 0.019 0.000 0.208 276 L C 2.253 179.153 176.870 0.049 0.000 1.085 276 L CA 1.356 56.210 54.840 0.024 0.000 0.755 276 L CB -0.494 41.589 42.059 0.041 0.000 0.904 276 L HN 0.363 nan 8.230 nan 0.000 0.435 277 F N 0.766 120.675 119.950 -0.069 0.000 2.163 277 F HA -0.157 4.378 4.527 0.013 0.000 0.297 277 F C 2.391 178.154 175.800 -0.063 0.000 1.094 277 F CA 1.437 59.398 58.000 -0.064 0.000 1.290 277 F CB -0.033 38.926 39.000 -0.069 0.000 1.017 277 F HN -0.162 nan 8.300 nan 0.000 0.483 278 K N -0.075 120.318 120.400 -0.011 0.000 2.026 278 K HA -0.129 4.203 4.320 0.019 0.000 0.208 278 K C 0.922 177.437 176.600 -0.141 0.000 1.048 278 K CA 1.394 57.631 56.287 -0.082 0.000 0.929 278 K CB -0.295 32.203 32.500 -0.003 0.000 0.713 278 K HN 0.209 nan 8.250 nan 0.000 0.439 279 N N 1.423 120.063 118.700 -0.100 0.000 2.597 279 N HA 0.016 4.767 4.740 0.019 0.000 0.269 279 N C -0.784 174.659 175.510 -0.111 0.000 1.204 279 N CA 0.152 53.147 53.050 -0.091 0.000 0.947 279 N CB 0.553 39.009 38.487 -0.052 0.000 1.258 279 N HN 0.095 nan 8.380 nan 0.000 0.508 280 K N -0.416 119.867 120.400 -0.194 0.000 3.104 280 K HA -0.219 4.113 4.320 0.019 0.000 0.285 280 K C 0.469 177.003 176.600 -0.110 0.000 1.136 280 K CA 0.787 56.953 56.287 -0.202 0.000 0.842 280 K CB -1.238 31.170 32.500 -0.154 0.000 1.217 280 K HN 0.503 nan 8.250 nan 0.000 0.467 281 E N 0.130 120.288 120.200 -0.069 0.000 2.285 281 E HA -0.047 4.314 4.350 0.019 0.000 0.194 281 E C 0.645 177.261 176.600 0.026 0.000 0.997 281 E CA 0.497 56.891 56.400 -0.010 0.000 0.845 281 E CB 0.107 29.809 29.700 0.003 0.000 0.782 281 E HN 0.260 nan 8.360 nan 0.000 0.491 282 L N 0.930 122.170 121.223 0.029 0.000 2.406 282 L HA 0.235 4.587 4.340 0.019 0.000 0.272 282 L C -0.559 176.375 176.870 0.106 0.000 0.980 282 L CA -0.659 54.243 54.840 0.104 0.000 0.831 282 L CB 1.675 43.832 42.059 0.163 0.000 1.253 282 L HN -0.101 nan 8.230 nan 0.000 0.406 283 H N 6.216 125.295 119.070 0.016 0.000 2.732 283 H HA 0.237 4.803 4.556 0.017 0.000 0.351 283 H C -1.971 173.403 175.328 0.078 0.000 1.090 283 H CA -1.259 54.779 56.048 -0.017 0.000 1.431 283 H CB 1.782 31.482 29.762 -0.103 0.000 1.447 283 H HN 0.513 nan 8.280 nan 0.000 0.582 284 P HA -0.242 nan 4.420 nan 0.000 0.218 284 P C 1.931 179.349 177.300 0.196 0.000 1.154 284 P CA 1.366 64.549 63.100 0.138 0.000 0.872 284 P CB 0.106 31.779 31.700 -0.044 0.000 0.790 285 M N -0.929 118.896 119.600 0.375 0.000 2.229 285 M HA -0.145 4.346 4.480 0.019 0.000 0.264 285 M C 1.005 177.364 176.300 0.097 0.000 1.063 285 M CA 1.850 57.257 55.300 0.180 0.000 1.114 285 M CB -0.634 32.013 32.600 0.078 0.000 1.387 285 M HN -0.079 nan 8.290 nan 0.000 0.420 286 D N 0.126 120.597 120.400 0.119 0.000 2.183 286 D HA -0.086 4.565 4.640 0.019 0.000 0.205 286 D C 2.033 178.384 176.300 0.085 0.000 0.962 286 D CA 0.578 54.625 54.000 0.079 0.000 0.849 286 D CB -0.135 40.713 40.800 0.080 0.000 0.978 286 D HN 0.355 nan 8.370 nan 0.000 0.488 287 L N 1.153 122.442 121.223 0.110 0.000 2.012 287 L HA -0.232 4.119 4.340 0.019 0.000 0.210 287 L C 2.235 179.129 176.870 0.040 0.000 1.073 287 L CA 1.575 56.457 54.840 0.070 0.000 0.748 287 L CB -0.084 42.007 42.059 0.053 0.000 0.891 287 L HN -0.046 nan 8.230 nan 0.000 0.431 288 K N -0.375 120.053 120.400 0.047 0.000 2.032 288 K HA -0.185 4.146 4.320 0.019 0.000 0.209 288 K C 1.836 178.454 176.600 0.030 0.000 1.048 288 K CA 1.742 58.049 56.287 0.033 0.000 0.927 288 K CB -0.164 32.360 32.500 0.039 0.000 0.712 288 K HN 0.374 nan 8.250 nan 0.000 0.441 289 N N 0.666 119.387 118.700 0.034 0.000 2.166 289 N HA -0.139 4.612 4.740 0.019 0.000 0.186 289 N C 1.665 177.190 175.510 0.025 0.000 1.019 289 N CA 1.344 54.410 53.050 0.028 0.000 0.856 289 N CB -0.298 38.207 38.487 0.029 0.000 0.993 289 N HN 0.200 nan 8.380 nan 0.000 0.426 290 A N 0.836 123.674 122.820 0.029 0.000 1.855 290 A HA -0.070 4.262 4.320 0.019 0.000 0.215 290 A C 2.545 180.138 177.584 0.015 0.000 1.191 290 A CA 1.363 53.413 52.037 0.022 0.000 0.613 290 A CB -0.942 18.074 19.000 0.027 0.000 0.829 290 A HN 0.078 nan 8.150 nan 0.000 0.442 291 V N 0.067 119.993 119.914 0.021 0.000 2.282 291 V HA -0.310 3.822 4.120 0.019 0.000 0.249 291 V C 3.073 179.179 176.094 0.020 0.000 1.057 291 V CA 2.169 64.484 62.300 0.026 0.000 1.032 291 V CB -1.280 30.564 31.823 0.034 0.000 0.645 291 V HN 0.636 nan 8.190 nan 0.000 0.447 292 A N -0.610 122.220 122.820 0.017 0.000 1.902 292 A HA -0.201 4.130 4.320 0.019 0.000 0.217 292 A C 2.196 179.784 177.584 0.007 0.000 1.181 292 A CA 1.729 53.772 52.037 0.010 0.000 0.623 292 A CB -0.385 18.622 19.000 0.011 0.000 0.818 292 A HN 0.542 nan 8.150 nan 0.000 0.443 293 E N -0.002 120.203 120.200 0.009 0.000 2.107 293 E HA -0.110 4.251 4.350 0.019 0.000 0.191 293 E C 1.904 178.507 176.600 0.005 0.000 0.982 293 E CA 0.925 57.329 56.400 0.006 0.000 0.809 293 E CB -0.311 29.394 29.700 0.008 0.000 0.756 293 E HN 0.613 nan 8.360 nan 0.000 0.459 294 E N 0.863 121.066 120.200 0.005 0.000 2.152 294 E HA -0.060 4.302 4.350 0.019 0.000 0.192 294 E C 2.287 178.899 176.600 0.020 0.000 0.983 294 E CA 0.145 56.548 56.400 0.005 0.000 0.818 294 E CB -0.182 29.511 29.700 -0.010 0.000 0.758 294 E HN 0.236 nan 8.360 nan 0.000 0.467 295 L N 0.626 121.859 121.223 0.017 0.000 2.056 295 L HA -0.138 4.214 4.340 0.019 0.000 0.207 295 L C 2.363 179.230 176.870 -0.005 0.000 1.078 295 L CA 0.882 55.727 54.840 0.008 0.000 0.749 295 L CB -0.211 41.838 42.059 -0.015 0.000 0.901 295 L HN 0.103 nan 8.230 nan 0.000 0.433 296 I N -0.147 120.420 120.570 -0.006 0.000 2.163 296 I HA -0.377 3.804 4.170 0.019 0.000 0.243 296 I C 2.624 178.739 176.117 -0.004 0.000 1.085 296 I CA 1.447 62.741 61.300 -0.010 0.000 1.347 296 I CB -0.394 37.603 38.000 -0.006 0.000 1.044 296 I HN 0.244 nan 8.210 nan 0.000 0.408 297 K N 1.163 121.567 120.400 0.006 0.000 2.097 297 K HA -0.167 4.164 4.320 0.019 0.000 0.206 297 K C 2.089 178.703 176.600 0.024 0.000 1.049 297 K CA 1.463 57.758 56.287 0.013 0.000 0.933 297 K CB -0.031 32.478 32.500 0.014 0.000 0.717 297 K HN 0.289 nan 8.250 nan 0.000 0.442 298 I N 0.727 121.320 120.570 0.039 0.000 2.277 298 I HA -0.234 3.947 4.170 0.019 0.000 0.243 298 I C 1.910 178.047 176.117 0.032 0.000 1.094 298 I CA 0.873 62.218 61.300 0.076 0.000 1.393 298 I CB -0.018 38.070 38.000 0.146 0.000 1.078 298 I HN 0.087 nan 8.210 nan 0.000 0.417 299 L N 0.408 121.618 121.223 -0.021 0.000 2.552 299 L HA -0.086 4.266 4.340 0.019 0.000 0.227 299 L C 2.366 179.192 176.870 -0.074 0.000 1.146 299 L CA 0.505 55.285 54.840 -0.099 0.000 0.858 299 L CB -0.485 41.504 42.059 -0.116 0.000 0.969 299 L HN 0.327 nan 8.230 nan 0.000 0.451 300 E N 1.360 121.539 120.200 -0.035 0.000 2.031 300 E HA -0.201 4.160 4.350 0.019 0.000 0.193 300 E C -0.550 176.034 176.600 -0.027 0.000 0.994 300 E CA 1.398 57.783 56.400 -0.026 0.000 0.800 300 E CB -0.556 29.138 29.700 -0.010 0.000 0.752 300 E HN 0.299 nan 8.360 nan 0.000 0.447 301 P HA -0.147 nan 4.420 nan 0.000 0.218 301 P C 1.485 178.764 177.300 -0.034 0.000 1.148 301 P CA 1.243 64.335 63.100 -0.015 0.000 0.822 301 P CB -0.133 31.569 31.700 0.004 0.000 0.784 302 I N -0.393 120.139 120.570 -0.064 0.000 2.202 302 I HA -0.168 4.013 4.170 0.019 0.000 0.242 302 I C 2.989 179.055 176.117 -0.084 0.000 1.091 302 I CA 1.178 62.420 61.300 -0.097 0.000 1.368 302 I CB -0.545 37.344 38.000 -0.186 0.000 1.058 302 I HN -0.168 nan 8.210 nan 0.000 0.410 303 R N 1.344 121.799 120.500 -0.076 0.000 2.105 303 R HA -0.188 4.164 4.340 0.019 0.000 0.239 303 R C 2.211 178.490 176.300 -0.035 0.000 1.135 303 R CA 1.529 57.597 56.100 -0.053 0.000 0.967 303 R CB -0.058 30.216 30.300 -0.043 0.000 0.861 303 R HN 0.347 nan 8.270 nan 0.000 0.442 304 K N -0.200 120.182 120.400 -0.031 0.000 2.002 304 K HA -0.099 4.233 4.320 0.019 0.000 0.209 304 K C 2.224 178.812 176.600 -0.020 0.000 1.048 304 K CA 1.161 57.435 56.287 -0.021 0.000 0.930 304 K CB -0.120 32.371 32.500 -0.015 0.000 0.714 304 K HN 0.122 nan 8.250 nan 0.000 0.438 305 R N 0.914 121.398 120.500 -0.026 0.000 2.113 305 R HA -0.125 4.227 4.340 0.019 0.000 0.244 305 R C 1.427 177.711 176.300 -0.026 0.000 1.142 305 R CA 1.115 57.200 56.100 -0.026 0.000 0.953 305 R CB -0.816 29.464 30.300 -0.033 0.000 0.860 305 R HN 0.174 nan 8.270 nan 0.000 0.438 306 L N 0.000 121.205 121.223 -0.030 0.000 2.949 306 L HA 0.000 4.351 4.340 0.019 0.000 0.249 306 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 306 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502